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

C11H8ClNO2S — CID 28858

IUPAC2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
InChIKeyAPBSKHYXXKHJFK-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.09
Rot. Bonds3

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

2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 28858) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID28858
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Name2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15)
InChIKeyAPBSKHYXXKHJFK-UHFFFAOYSA-N
XLogP3.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid (CID 28858) is 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is APBSKHYXXKHJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11-13-9(6-16-11)5-10(14)15/h1-4,6H,5H2,(H,14,15).
What are the key properties of 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 253.71 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 28858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).