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

C12H11NO2S — CID 4962419

IUPAC2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCc1cccc(-c2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C12H11NO2S/c1-8-3-2-4-9(5-8)12-13-10(7-16-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyDLMICSWBTHJZTQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.75
Rot. Bonds3

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

2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid (PubChem CID 4962419) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid
PubChem CID4962419
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid
SMILESCc1cccc(-c2nc(CC(=O)O)cs2)c1
InChIInChI=1S/C12H11NO2S/c1-8-3-2-4-9(5-8)12-13-10(7-16-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyDLMICSWBTHJZTQ-UHFFFAOYSA-N
XLogP2.75
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid (CID 4962419) is 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid is Cc1cccc(-c2nc(CC(=O)O)cs2)c1.
What is the InChIKey of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid?
The InChIKey is DLMICSWBTHJZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c1-8-3-2-4-9(5-8)12-13-10(7-16-12)6-11(14)15/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid?
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 233.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 4962419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).