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

C21H19ClN2O5S — CID 71240152

IUPAC(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1cccc([C@H](CC(=O)O)NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC
InChIInChI=1S/C21H19ClN2O5S/c1-28-17-5-3-4-14(19(17)29-2)15(10-18(25)26)23-20(27)16-11-30-21(24-16)12-6-8-13(22)9-7-12/h3-9,11,15H,10H2,1-2H3,(H,23,27)(H,25,26)/t15-/m0/s1
InChIKeyXVTVBCIPNYLUJZ-HNNXBMFYSA-N
MW446.91 g/mol
LogP4.43
Rot. Bonds8

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

(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid (PubChem CID 71240152) has the molecular formula C21H19ClN2O5S and a molecular weight of 446.91 g/mol. Its IUPAC name is (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid
PubChem CID71240152
Molecular FormulaC21H19ClN2O5S
Molecular Weight446.91 g/mol
Exact Mass446.07
IUPAC Name(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1cccc([C@H](CC(=O)O)NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC
InChIInChI=1S/C21H19ClN2O5S/c1-28-17-5-3-4-14(19(17)29-2)15(10-18(25)26)23-20(27)16-11-30-21(24-16)12-6-8-13(22)9-7-12/h3-9,11,15H,10H2,1-2H3,(H,23,27)(H,25,26)/t15-/m0/s1
InChIKeyXVTVBCIPNYLUJZ-HNNXBMFYSA-N
XLogP4.43
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 71239914
3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71239824
(3R)-3-acetamido-3-(2,3-dimethoxyphenyl)propanoic acid
CID 78947532
2-(2,3-dimethoxyphenyl)-N-pentan-3-yl-1,3-thiazole-4-carboxamide
CID 46560358
(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-(2-fluorophenyl)propanoic acid
CID 71239743
3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240043
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid
CID 155964490
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
2-(4-chlorophenyl)-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1,3-thiazole-4-carboxamide
CID 134030235

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid (CID 71240152) is (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid is COc1cccc([C@H](CC(=O)O)NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1OC.
What is the InChIKey of (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid?
The InChIKey is XVTVBCIPNYLUJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19ClN2O5S/c1-28-17-5-3-4-14(19(17)29-2)15(10-18(25)26)23-20(27)16-11-30-21(24-16)12-6-8-13(22)9-7-12/h3-9,11,15H,10H2,1-2H3,(H,23,27)(H,25,26)/t15-/m0/s1.
What are the key properties of (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid?
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid has a molecular weight of 446.91 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 71240152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).