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

C19H14ClFN2O3S — CID 71239743

IUPAC(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2ccccc2Cl)n1)c1ccccc1F
InChIInChI=1S/C19H14ClFN2O3S/c20-13-7-3-1-5-11(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,22,26)(H,24,25)/t15-/m0/s1
InChIKeyLIYGVULMEPEMGT-HNNXBMFYSA-N
MW404.85 g/mol
LogP4.55
Rot. Bonds6

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-fluorophenyl)propanoic acid (PubChem CID 71239743) has the molecular formula C19H14ClFN2O3S and a molecular weight of 404.85 g/mol. Its IUPAC name is (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
PubChem CID71239743
Molecular FormulaC19H14ClFN2O3S
Molecular Weight404.85 g/mol
Exact Mass404.04
IUPAC Name(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2ccccc2Cl)n1)c1ccccc1F
InChIInChI=1S/C19H14ClFN2O3S/c20-13-7-3-1-5-11(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,22,26)(H,24,25)/t15-/m0/s1
InChIKeyLIYGVULMEPEMGT-HNNXBMFYSA-N
XLogP4.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240327
(3S)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 71239923
3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240043
(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
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 71269358
(3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 71239753
(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240358
3-[[2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71239889
3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71239824
(3S)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 71240142

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?
The IUPAC name of (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid (CID 71239743) is (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid is 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?
The InChIKey is LIYGVULMEPEMGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H14ClFN2O3S/c20-13-7-3-1-5-11(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,22,26)(H,24,25)/t15-/m0/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-fluorophenyl)propanoic acid has a molecular weight of 404.85 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 71239743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).