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

C19H14Cl2N2O3S — CID 71240358

IUPAC(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)O)c1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C19H14Cl2N2O3S/c20-12-7-5-11(6-8-12)9-15(19(25)26)22-17(24)16-10-27-18(23-16)13-3-1-2-4-14(13)21/h1-8,10,15H,9H2,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyQXWZTNYSPWPFSY-HNNXBMFYSA-N
MW421.31 g/mol
LogP4.54
Rot. Bonds6

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

(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 71240358) has the molecular formula C19H14Cl2N2O3S and a molecular weight of 421.31 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID71240358
Molecular FormulaC19H14Cl2N2O3S
Molecular Weight421.31 g/mol
Exact Mass420.01
IUPAC Name(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)O)c1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C19H14Cl2N2O3S/c20-12-7-5-11(6-8-12)9-15(19(25)26)22-17(24)16-10-27-18(23-16)13-3-1-2-4-14(13)21/h1-8,10,15H,9H2,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyQXWZTNYSPWPFSY-HNNXBMFYSA-N
XLogP4.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 54.54
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
CID 71239743
3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
(2R)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]-3-sulfanylpropanoic acid
CID 71417855
2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 66378440
(2R)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 104901991
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366724
(2R)-4-methyl-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 92928991
(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-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 71269358
N-[3-(4-chlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 91009458
2-(2-chlorophenyl)-N-[2-(methylamino)propyl]-1,3-thiazole-4-carboxamide
CID 120832699

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 71240358) is (2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)O)c1csc(-c2ccccc2Cl)n1.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is QXWZTNYSPWPFSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3S/c20-12-7-5-11(6-8-12)9-15(19(25)26)22-17(24)16-10-27-18(23-16)13-3-1-2-4-14(13)21/h1-8,10,15H,9H2,(H,22,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 421.31 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71240358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).