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

C19H14Cl2N2O3S — CID 71240031

IUPAC3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1csc(-c2ccc(Cl)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C19H14Cl2N2O3S/c20-12-7-5-11(6-8-12)19-23-16(10-27-19)18(26)22-15(9-17(24)25)13-3-1-2-4-14(13)21/h1-8,10,15H,9H2,(H,22,26)(H,24,25)
InChIKeyMEPJVUAOGUYRJW-UHFFFAOYSA-N
MW421.31 g/mol
LogP5.06
Rot. Bonds6

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

3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 71240031) has the molecular formula C19H14Cl2N2O3S and a molecular weight of 421.31 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID71240031
Molecular FormulaC19H14Cl2N2O3S
Molecular Weight421.31 g/mol
Exact Mass420.01
IUPAC Name3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)c1csc(-c2ccc(Cl)cc2)n1)c1ccccc1Cl
InChIInChI=1S/C19H14Cl2N2O3S/c20-12-7-5-11(6-8-12)19-23-16(10-27-19)18(26)22-15(9-17(24)25)13-3-1-2-4-14(13)21/h1-8,10,15H,9H2,(H,22,26)(H,24,25)
InChIKeyMEPJVUAOGUYRJW-UHFFFAOYSA-N
XLogP5.06
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.31
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,4-dichlorophenyl)propanoic acid
CID 71239914
(3S)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2,3-dimethoxyphenyl)propanoic acid
CID 71240152
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 71239743
3-(2,3-dichlorophenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71239824
3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240327
3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240043
(3S)-3-(2-chlorophenyl)-3-(pyridine-2-carbonylamino)propanoic acid
CID 125467429
(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-(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
methyl 3-(2-chlorophenyl)-3-[(2-thiophen-2-yl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 42920363
(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240358
(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 94182414

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 71240031) is 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1csc(-c2ccc(Cl)cc2)n1)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is MEPJVUAOGUYRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3S/c20-12-7-5-11(6-8-12)19-23-16(10-27-19)18(26)22-15(9-17(24)25)13-3-1-2-4-14(13)21/h1-8,10,15H,9H2,(H,22,26)(H,24,25).
What are the key properties of 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 421.31 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-[[2-(4-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71240031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).