2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid

C21H17ClFNO3S — CID 159499091

IUPAC2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
SMILESCc1ccc(-c2nc(CC(=O)CC(C(=O)O)c3ccc(Cl)c(F)c3)cs2)cc1
InChIInChI=1S/C21H17ClFNO3S/c1-12-2-4-13(5-3-12)20-24-15(11-28-20)9-16(25)10-17(21(26)27)14-6-7-18(22)19(23)8-14/h2-8,11,17H,9-10H2,1H3,(H,26,27)
InChIKeyLZDSWPBMNRECJW-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.28
Rot. Bonds7

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

2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid (PubChem CID 159499091) has the molecular formula C21H17ClFNO3S and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
PubChem CID159499091
Molecular FormulaC21H17ClFNO3S
Molecular Weight417.89 g/mol
Exact Mass417.06
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid
SMILESCc1ccc(-c2nc(CC(=O)CC(C(=O)O)c3ccc(Cl)c(F)c3)cs2)cc1
InChIInChI=1S/C21H17ClFNO3S/c1-12-2-4-13(5-3-12)20-24-15(11-28-20)9-16(25)10-17(21(26)27)14-6-7-18(22)19(23)8-14/h2-8,11,17H,9-10H2,1H3,(H,26,27)
InChIKeyLZDSWPBMNRECJW-UHFFFAOYSA-N
XLogP5.28
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid (CID 159499091) is 2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid is Cc1ccc(-c2nc(CC(=O)CC(C(=O)O)c3ccc(Cl)c(F)c3)cs2)cc1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
The InChIKey is LZDSWPBMNRECJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO3S/c1-12-2-4-13(5-3-12)20-24-15(11-28-20)9-16(25)10-17(21(26)27)14-6-7-18(22)19(23)8-14/h2-8,11,17H,9-10H2,1H3,(H,26,27).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid?
2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid has a molecular weight of 417.89 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-4-oxopentanoic acid is sourced from PubChem (CID 159499091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).