(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

C39H28Cl2F4N4O6S2 — CID 159352052

IUPAC(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccc1C(F)(F)F.O=C(O)C[C@H](NC(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccc1F
InChIInChI=1S/C20H14ClF3N2O3S.C19H14ClFN2O3S/c21-12-5-3-4-11(8-12)19-26-16(10-30-19)18(29)25-15(9-17(27)28)13-6-1-2-7-14(13)20(22,23)24;20-12-5-3-4-11(8-12)19-23-16(10-27-19)18(26)22-15(9-17(24)25)13-6-1-2-7-14(13)21/h1-8,10,15H,9H2,(H,25,29)(H,27,28);1-8,10,15H,9H2,(H,22,26)(H,24,25)/t2*15-/m00/s1
InChIKeyLHLHRTVLPLLMLZ-HJIBXMCBSA-N
MW859.71 g/mol
LogP9.98
Rot. Bonds12

About (3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 159352052) has the molecular formula C39H28Cl2F4N4O6S2 and a molecular weight of 859.71 g/mol. Its IUPAC name is (3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID159352052
Molecular FormulaC39H28Cl2F4N4O6S2
Molecular Weight859.71 g/mol
Exact Mass858.08
IUPAC Name(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccc1C(F)(F)F.O=C(O)C[C@H](NC(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccc1F
InChIInChI=1S/C20H14ClF3N2O3S.C19H14ClFN2O3S/c21-12-5-3-4-11(8-12)19-26-16(10-30-19)18(29)25-15(9-17(27)28)13-6-1-2-7-14(13)20(22,23)24;20-12-5-3-4-11(8-12)19-23-16(10-27-19)18(26)22-15(9-17(24)25)13-6-1-2-7-14(13)21/h1-8,10,15H,9H2,(H,25,29)(H,27,28);1-8,10,15H,9H2,(H,22,26)(H,24,25)/t2*15-/m00/s1
InChIKeyLHLHRTVLPLLMLZ-HJIBXMCBSA-N
XLogP9.98
TPSA158.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.71
LogP ≤ 59.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid with MolForge

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Related Compounds

(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 158043648
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 71239743
2-(3-chlorophenyl)-N-[cyano-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 56515004
3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240327
3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71239824
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 71239914
(3S)-3-thiophen-2-yl-3-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 97259296
(3S)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 71239923
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid
CID 71240152
2-(3-chlorophenyl)-N-[1-(2-hydroxyphenyl)-3-imino-3-pyridin-3-ylpropyl]-1,3-thiazole-4-carboxamide
CID 143708772
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 159352052) is (3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C[C@H](NC(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccc1C(F)(F)F.O=C(O)C[C@H](NC(=O)c1csc(-c2cccc(Cl)c2)n1)c1ccccc1F.
What is the InChIKey of (3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is LHLHRTVLPLLMLZ-HJIBXMCBSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3S.C19H14ClFN2O3S/c21-12-5-3-4-11(8-12)19-26-16(10-30-19)18(29)25-15(9-17(27)28)13-6-1-2-7-14(13)20(22,23)24;20-12-5-3-4-11(8-12)19-23-16(10-27-19)18(26)22-15(9-17(24)25)13-6-1-2-7-14(13)21/h1-8,10,15H,9H2,(H,25,29)(H,27,28);1-8,10,15H,9H2,(H,22,26)(H,24,25)/t2*15-/m00/s1.
What are the key properties of (3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 859.71 g/mol, XLogP of 9.98, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid;(3S)-3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 159352052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).