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

C19H13Cl2FN2O3S — CID 71239753

IUPAC(3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2cccc(Cl)c2Cl)n1)c1cccc(F)c1
InChIInChI=1S/C19H13Cl2FN2O3S/c20-13-6-2-5-12(17(13)21)19-24-15(9-28-19)18(27)23-14(8-16(25)26)10-3-1-4-11(22)7-10/h1-7,9,14H,8H2,(H,23,27)(H,25,26)/t14-/m0/s1
InChIKeyRVFICEOQOXQLOS-AWEZNQCLSA-N
MW439.30 g/mol
LogP5.20
Rot. Bonds6

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

(3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid (PubChem CID 71239753) has the molecular formula C19H13Cl2FN2O3S and a molecular weight of 439.30 g/mol. Its IUPAC name is (3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
PubChem CID71239753
Molecular FormulaC19H13Cl2FN2O3S
Molecular Weight439.30 g/mol
Exact Mass438.00
IUPAC Name(3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)c1csc(-c2cccc(Cl)c2Cl)n1)c1cccc(F)c1
InChIInChI=1S/C19H13Cl2FN2O3S/c20-13-6-2-5-12(17(13)21)19-24-15(9-28-19)18(27)23-14(8-16(25)26)10-3-1-4-11(22)7-10/h1-7,9,14H,8H2,(H,23,27)(H,25,26)/t14-/m0/s1
InChIKeyRVFICEOQOXQLOS-AWEZNQCLSA-N
XLogP5.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.30
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 71269358
(3S)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 71239923
(3S)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 71240142
(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
3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240327
2-(2,3-dichlorophenyl)-N-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 2743991
3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71239824
3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240031
(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
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 71239914
2-[2-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 46066775

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid (CID 71239753) is (3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid is O=C(O)C[C@H](NC(=O)c1csc(-c2cccc(Cl)c2Cl)n1)c1cccc(F)c1.
What is the InChIKey of (3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
The InChIKey is RVFICEOQOXQLOS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H13Cl2FN2O3S/c20-13-6-2-5-12(17(13)21)19-24-15(9-28-19)18(27)23-14(8-16(25)26)10-3-1-4-11(22)7-10/h1-7,9,14H,8H2,(H,23,27)(H,25,26)/t14-/m0/s1.
What are the key properties of (3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid?
(3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 439.30 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 71239753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).