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

C14H12ClNO4S — CID 59981058

IUPAC3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ncc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H12ClNO4S/c15-10-3-1-8(2-4-10)11-7-16-14(21-11)9(5-12(17)18)6-13(19)20/h1-4,7,9H,5-6H2,(H,17,18)(H,19,20)
InChIKeyKLFHRRFKUOAOFB-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.50
Rot. Bonds6

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

3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid (PubChem CID 59981058) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid
PubChem CID59981058
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid
SMILESO=C(O)CC(CC(=O)O)c1ncc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C14H12ClNO4S/c15-10-3-1-8(2-4-10)11-7-16-14(21-11)9(5-12(17)18)6-13(19)20/h1-4,7,9H,5-6H2,(H,17,18)(H,19,20)
InChIKeyKLFHRRFKUOAOFB-UHFFFAOYSA-N
XLogP3.50
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid?
The IUPAC name of 3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid (CID 59981058) is 3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid?
The canonical SMILES for 3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid is O=C(O)CC(CC(=O)O)c1ncc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid?
The InChIKey is KLFHRRFKUOAOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c15-10-3-1-8(2-4-10)11-7-16-14(21-11)9(5-12(17)18)6-13(19)20/h1-4,7,9H,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid?
3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid has a molecular weight of 325.77 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pentanedioic acid is sourced from PubChem (CID 59981058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).