4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole

C12H8ClNS — CID 11701423

IUPAC4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cccc(Cl)c2)cs1
InChIInChI=1S/C12H8ClNS/c1-9-14-12(8-15-9)6-5-10-3-2-4-11(13)7-10/h2-4,7-8H,1H3
InChIKeyORFSHDWOPQJKQL-UHFFFAOYSA-N
MW233.72 g/mol
LogP3.50
Rot. Bonds

About 4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole

4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole (PubChem CID 11701423) has the molecular formula C12H8ClNS and a molecular weight of 233.72 g/mol. Its IUPAC name is 4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole
PubChem CID11701423
Molecular FormulaC12H8ClNS
Molecular Weight233.72 g/mol
Exact Mass233.01
IUPAC Name4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cccc(Cl)c2)cs1
InChIInChI=1S/C12H8ClNS/c1-9-14-12(8-15-9)6-5-10-3-2-4-11(13)7-10/h2-4,7-8H,1H3
InChIKeyORFSHDWOPQJKQL-UHFFFAOYSA-N
XLogP3.50
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole (CID 11701423) is 4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole is Cc1nc(C#Cc2cccc(Cl)c2)cs1.
What is the InChIKey of 4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is ORFSHDWOPQJKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNS/c1-9-14-12(8-15-9)6-5-10-3-2-4-11(13)7-10/h2-4,7-8H,1H3.
What are the key properties of 4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole?
4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 233.72 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chlorophenyl)ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 11701423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).