2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid

C20H15Cl2NO3S — CID 162155202

IUPAC2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
SMILESO=C(Cc1csc(-c2cccc(Cl)c2)n1)CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H15Cl2NO3S/c21-14-6-4-12(5-7-14)18(20(25)26)10-17(24)9-16-11-27-19(23-16)13-2-1-3-15(22)8-13/h1-8,11,18H,9-10H2,(H,25,26)
InChIKeyZLSRQCBEGPBYAA-UHFFFAOYSA-N
MW420.32 g/mol
LogP5.49
Rot. Bonds7

About 2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid

2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid (PubChem CID 162155202) has the molecular formula C20H15Cl2NO3S and a molecular weight of 420.32 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
PubChem CID162155202
Molecular FormulaC20H15Cl2NO3S
Molecular Weight420.32 g/mol
Exact Mass419.01
IUPAC Name2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
SMILESO=C(Cc1csc(-c2cccc(Cl)c2)n1)CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C20H15Cl2NO3S/c21-14-6-4-12(5-7-14)18(20(25)26)10-17(24)9-16-11-27-19(23-16)13-2-1-3-15(22)8-13/h1-8,11,18H,9-10H2,(H,25,26)
InChIKeyZLSRQCBEGPBYAA-UHFFFAOYSA-N
XLogP5.49
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-difluorophenyl)-4-oxo-5-(2-phenyl-1,3-thiazol-4-yl)pentanoic acid
CID 161460814
1-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]propan-2-one
CID 115089439
(2R)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-methyl-4-oxopentanoic acid
CID 149340837
(2S)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 45492023
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-(4-phenylphenyl)acetamide
CID 16560777
N-[1-(4-chlorophenyl)propyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 24600790
(2R)-2-[[2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-4-methylsulfanylbutanoic acid
CID 124647560
4-(bromomethyl)-2-(3-chlorophenyl)-1,3-thiazole
CID 119093841
(2R)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-4-oxo-2-propan-2-ylpentanoic acid
CID 161429755
(2S)-5-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-2-tert-butyl-4-oxopentanoic acid
CID 160626807
2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 9399582
(2S)-5-[2-(2,4-dichlorophenyl)-1,3-thiazol-4-yl]-2-(2-methylpropyl)-4-oxopentanoic acid
CID 162220818

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid (CID 162155202) is 2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid is O=C(Cc1csc(-c2cccc(Cl)c2)n1)CC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The InChIKey is ZLSRQCBEGPBYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2NO3S/c21-14-6-4-12(5-7-14)18(20(25)26)10-17(24)9-16-11-27-19(23-16)13-2-1-3-15(22)8-13/h1-8,11,18H,9-10H2,(H,25,26).
What are the key properties of 2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid has a molecular weight of 420.32 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid is sourced from PubChem (CID 162155202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).