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ETHYL 4-HYDROXY-2-[3-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOLE-5-CARBOXYLATE
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ID: BP-10400
CAS:240800-53-7 Supplier:BroadPharm SMILES:c1(c(nc(s1)c1cc(C(F)(F)F)ccc1)O)C(=O)OCC FORMULA: C13H10F3NO3S
MASS: 317.2836
EXACT MASS: 317.0333488
INTERATOMIC DISTANCES
C 1 N 2 C 3 S 4 C 5 C 6
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C 1 0.0000
N 2 1.6250 0.0000
C 3 1.0066 1.0036 0.0000
S 4 1.0049 1.6255 1.6275 0.0000
C 5 1.6256 1.0052 1.6267 1.0045 0.0000
C 6 5.0738 3.7148 4.7170 4.4094 3.4726 0.0000
C 7 1.0012 2.5959 1.7894 1.7868 2.5960 6.0626
C 8 2.5977 1.7903 2.5992 1.7879 1.0029 2.6534
C 9 4.2791 3.0989 4.0700 3.5251 2.6537 1.0013
C 10 3.3454 2.0963 3.0726 2.6878 1.7385 1.7341
O 11 1.7340 3.0671 2.0918 2.6839 3.3409 6.7268
O 12 1.7881 1.7809 0.9971 2.5952 2.5925 5.3946
F 13 5.8720 4.6210 5.6131 5.1143 4.2474 1.0082
F 14 5.8412 4.3639 5.3607 5.2665 4.2914 1.0007
F 15 4.5143 3.0095 4.0044 4.0091 3.0123 1.0000
O 16 1.7311 3.3377 2.6822 2.0899 3.0663 6.4984
C 17 3.0758 2.6879 3.3478 2.0993 1.7388 3.0038
C 18 4.5820 3.6919 4.5837 3.6888 3.0088 1.7429
C 19 4.0702 3.5259 4.2803 3.0984 2.6538 2.6543
C 20 2.6498 4.2746 3.5226 3.0950 4.0662 7.5036
C 21 3.4714 5.0721 4.4099 3.7132 4.7162 8.0532
C 7 C 8 C 9 C 10 O 11 O 12
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C 7 0.0000
C 8 3.5308 0.0000
C 9 5.2432 1.7385 0.0000
C 10 4.3302 1.0070 1.0029 0.0000
O 11 1.0042 4.3274 5.9822 5.0208 0.0000
O 12 2.1868 3.5276 4.8620 3.8604 1.9994 0.0000
F 13 6.8385 3.3265 1.5954 2.5507 7.5669 6.3426
F 14 6.8411 3.5639 1.9950 2.5847 7.4270 5.9195
F 15 5.5155 2.4239 1.3525 1.4192 6.0751 4.5752
O 16 0.9981 3.8617 5.5990 4.7774 1.7371 3.1808
C 17 3.8702 1.0007 2.0025 1.7372 4.7829 4.3276
C 18 5.4732 2.0059 1.0087 1.7415 6.3160 5.4704
C 19 4.8680 1.7367 1.7392 2.0093 5.7817 5.2394
C 20 1.7344 4.8655 6.6019 5.7821 2.0071 3.8373
C 21 2.6513 5.4008 7.1068 6.3692 3.0107 4.8074
F 13 F 14 F 15 O 16 C 17 C 18
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F 13 0.0000
F 14 1.3501 0.0000
F 15 2.0004 1.3570 0.0000
O 16 7.1778 7.3527 6.0765 0.0000
C 17 3.4085 3.9941 3.0826 3.9500 0.0000
C 18 1.7750 2.7032 2.3479 5.6542 1.7299 0.0000
C 19 2.7732 3.6450 3.0562 4.9094 0.9993 0.9991
C 20 8.1778 8.3555 7.0728 1.0052 4.9156 6.6323
C 21 8.6433 8.9534 7.7205 1.7403 5.2753 7.0041
C 19 C 20 C 21
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C 19 0.0000
C 20 5.8552 0.0000
C 21 6.1427 1.0036 0.0000
ATOMIC CHARGES
C 1 0.1641765580
N 2 -0.2006257969
C 3 0.2920517913
S 4 -0.0567335896
C 5 0.1142376663
C 6 0.4185788223
C 7 0.3521351400
C 8 0.0238786199
C 9 0.0714848809
C 10 0.0058620785
O 11 -0.2441515636
O 12 -0.2643956918
F 13 -0.1658577802
F 14 -0.1658577802
F 15 -0.1658577802
O 16 -0.4449789809
C 17 0.0019979907
C 18 0.0038525103
C 19 0.0000084064
C 20 0.2089122796
C 21 0.0512822190
BOND ANGLES
5 2 3 Car Nar Car 108.147
2 3 1 Nar Car Car 107.871
9 18 19 Car Car Car 120.043
18 19 17 Car Car Car 119.918
3 2 5 Car Nar Car 108.147
2 5 4 Nar Car S2 107.958
19 18 9 Car Car Car 120.043
18 9 10 Car Car Car 119.928
TORSION ANGLES
5 2 3 1 0.026
5 2 3 12 179.974
2 3 1 4 0.026
2 3 1 7 179.974
12 3 1 4 179.974
12 3 1 7 0.026
5 4 1 3 0.026
5 4 1 7 179.974
8 5 4 1 179.974
2 5 4 1 0.026
13 6 9 10 179.974
13 6 9 18 0.026
14 6 9 10 0.026
14 6 9 18 179.974
15 6 9 10 0.026
15 6 9 18 179.974
11 7 1 3 0.026
11 7 1 4 179.974
16 7 1 3 179.974
16 7 1 4 0.026
10 8 5 4 179.974
10 8 5 2 0.026
17 8 5 4 0.026
17 8 5 2 179.974
6 9 10 8 179.974
18 9 10 8 0.026
9 10 8 5 179.974
9 10 8 17 0.026
20 16 7 1 179.974
20 16 7 11 0.026
19 17 8 5 179.974
19 17 8 10 0.026
9 18 19 17 0.026
18 19 17 8 0.026
21 20 16 7 179.974
3 2 5 4 0.026
3 2 5 8 179.974
19 18 9 6 179.974
19 18 9 10 0.026
CHIRAL ATOMS
C 6 is chiral: counterclockwise
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