(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

C39H28Cl2F4N4O6S2 — CID 158043648

About (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

(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 (PubChem CID 158043648) has the molecular formula C39H28Cl2F4N4O6S2 and a molecular weight of 859.71 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158043648
• Molecular Formula: C39H28Cl2F4N4O6S2
• Molecular Weight: 859.71 g/mol
• Exact Mass: 858.08
• IUPAC Name: (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
• SMILES: O=C(O)C[C@H](NC(=O)c1csc(-c2ccccc2Cl)n1)c1ccccc1C(F)(F)F.O=C(O)C[C@H](NC(=O)c1csc(-c2ccccc2Cl)n1)c1ccccc1F
• InChI: InChI=1S/C20H14ClF3N2O3S.C19H14ClFN2O3S/c21-14-8-4-2-6-12(14)19-26-16(10-30-19)18(29)25-15(9-17(27)28)11-5-1-3-7-13(11)20(22,23)24;20-13-7-3-1-5-11(13)19-23-16(10-27-19)18(26)22-15(9-17(24)25)12-6-2-4-8-14(12)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
• InChIKey: FIQPLQHKSIOLSM-HJIBXMCBSA-N
• XLogP: 9.98
• TPSA: 158.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.71
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(O)C[C@H](NC(=O)c1csc(-c2ccccc2Cl)n1)c1ccccc1C(F)(F)F.O=C(O)C[C@H](NC(=O)c1csc(-c2ccccc2Cl)n1)c1ccccc1F.

What is the InChIKey of (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?

The InChIKey is FIQPLQHKSIOLSM-HJIBXMCBSA-N. The full InChI is InChI=1S/C20H14ClF3N2O3S.C19H14ClFN2O3S/c21-14-8-4-2-6-12(14)19-26-16(10-30-19)18(29)25-15(9-17(27)28)11-5-1-3-7-13(11)20(22,23)24;20-13-7-3-1-5-11(13)19-23-16(10-27-19)18(26)22-15(9-17(24)25)12-6-2-4-8-14(12)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-(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?

(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 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-(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 is sourced from PubChem (CID 158043648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).