2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid

C12H6ClNO2S — CID 67110581

IUPAC2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C#Cc2ccccc2Cl)s1
InChIInChI=1S/C12H6ClNO2S/c13-9-4-2-1-3-8(9)5-6-11-14-7-10(17-11)12(15)16/h1-4,7H,(H,15,16)
InChIKeyJUVGWTQTRDTFIZ-UHFFFAOYSA-N
MW263.71 g/mol
LogP2.89
Rot. Bonds1

About 2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid

2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 67110581) has the molecular formula C12H6ClNO2S and a molecular weight of 263.71 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid
PubChem CID67110581
Molecular FormulaC12H6ClNO2S
Molecular Weight263.71 g/mol
Exact Mass262.98
IUPAC Name2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(C#Cc2ccccc2Cl)s1
InChIInChI=1S/C12H6ClNO2S/c13-9-4-2-1-3-8(9)5-6-11-14-7-10(17-11)12(15)16/h1-4,7H,(H,15,16)
InChIKeyJUVGWTQTRDTFIZ-UHFFFAOYSA-N
XLogP2.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid (CID 67110581) is 2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(C#Cc2ccccc2Cl)s1.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JUVGWTQTRDTFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO2S/c13-9-4-2-1-3-8(9)5-6-11-14-7-10(17-11)12(15)16/h1-4,7H,(H,15,16).
What are the key properties of 2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid?
2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 263.71 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethynyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 67110581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).