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

C19H13Cl3N2O3S — CID 71239914

IUPAC(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N2O3S/c20-11-3-1-10(2-4-11)19-24-16(9-28-19)18(27)23-15(8-17(25)26)13-6-5-12(21)7-14(13)22/h1-7,9,15H,8H2,(H,23,27)(H,25,26)/t15-/m0/s1
InChIKeyIYAQVIHNQCUXGV-HNNXBMFYSA-N
MW455.75 g/mol
LogP5.72
Rot. Bonds6

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

(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid (PubChem CID 71239914) has the molecular formula C19H13Cl3N2O3S and a molecular weight of 455.75 g/mol. Its IUPAC name is (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
PubChem CID71239914
Molecular FormulaC19H13Cl3N2O3S
Molecular Weight455.75 g/mol
Exact Mass453.97
IUPAC Name(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N2O3S/c20-11-3-1-10(2-4-11)19-24-16(9-28-19)18(27)23-15(8-17(25)26)13-6-5-12(21)7-14(13)22/h1-7,9,15H,8H2,(H,23,27)(H,25,26)/t15-/m0/s1
InChIKeyIYAQVIHNQCUXGV-HNNXBMFYSA-N
XLogP5.72
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.75
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240327
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid
CID 71240152
3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71239824
(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
N-(2-aminoethyl)-2-(4-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 39162463
3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240043
2-(4-chlorophenyl)-N-[2-(methylamino)propyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120827406
2-(4-chlorophenyl)-N-[(2S)-1-(methylamino)-1-oxopentan-2-yl]-1,3-thiazole-4-carboxamide
CID 58505492
3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid
CID 71269072
2-(4-chlorophenyl)-N-(1-imidazol-1-ylpropan-2-yl)-1,3-thiazole-4-carboxamide
CID 47028512

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid (CID 71239914) is (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid is O=C(O)C[C@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid?
The InChIKey is IYAQVIHNQCUXGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O3S/c20-11-3-1-10(2-4-11)19-24-16(9-28-19)18(27)23-15(8-17(25)26)13-6-5-12(21)7-14(13)22/h1-7,9,15H,8H2,(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-(2,4-dichlorophenyl)propanoic acid?
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid has a molecular weight of 455.75 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 71239914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).