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

C20H16Cl2N2O3S — CID 71240043

IUPAC3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCc1ccccc1-c1nc(C(=O)NC(CC(=O)O)c2cccc(Cl)c2Cl)cs1
InChIInChI=1S/C20H16Cl2N2O3S/c1-11-5-2-3-6-12(11)20-24-16(10-28-20)19(27)23-15(9-17(25)26)13-7-4-8-14(21)18(13)22/h2-8,10,15H,9H2,1H3,(H,23,27)(H,25,26)
InChIKeyPVSQBWJYFGTDDM-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.37
Rot. Bonds6

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

3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 71240043) has the molecular formula C20H16Cl2N2O3S and a molecular weight of 435.33 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID71240043
Molecular FormulaC20H16Cl2N2O3S
Molecular Weight435.33 g/mol
Exact Mass434.03
IUPAC Name3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCc1ccccc1-c1nc(C(=O)NC(CC(=O)O)c2cccc(Cl)c2Cl)cs1
InChIInChI=1S/C20H16Cl2N2O3S/c1-11-5-2-3-6-12(11)20-24-16(10-28-20)19(27)23-15(9-17(25)26)13-7-4-8-14(21)18(13)22/h2-8,10,15H,9H2,1H3,(H,23,27)(H,25,26)
InChIKeyPVSQBWJYFGTDDM-UHFFFAOYSA-N
XLogP5.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.37
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-(2,3-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-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 89397172
(3S)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid;(3S)-3-(2-methylphenyl)-3-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 159631973
(3S)-3-[[2-(2,3-dichlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-fluorophenyl)propanoic acid
CID 71239753
3-(2,4-dichlorophenyl)-3-[[2-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240327
3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 71240060
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 71269358
3-[[2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71239889
(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
(2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119360719

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 71240043) is 3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid is Cc1ccccc1-c1nc(C(=O)NC(CC(=O)O)c2cccc(Cl)c2Cl)cs1.
What is the InChIKey of 3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is PVSQBWJYFGTDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3S/c1-11-5-2-3-6-12(11)20-24-16(10-28-20)19(27)23-15(9-17(25)26)13-7-4-8-14(21)18(13)22/h2-8,10,15H,9H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 435.33 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-3-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71240043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).