5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole

C18H12ClNS — CID 14405328

IUPAC5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2ncc(C#Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H12ClNS/c1-13-2-7-15(8-3-13)18-20-12-17(21-18)11-6-14-4-9-16(19)10-5-14/h2-5,7-10,12H,1H3
InChIKeyBWUQEBIURKXLRU-UHFFFAOYSA-N
MW309.82 g/mol
LogP5.17
Rot. Bonds1

About 5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole

5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole (PubChem CID 14405328) has the molecular formula C18H12ClNS and a molecular weight of 309.82 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole
PubChem CID14405328
Molecular FormulaC18H12ClNS
Molecular Weight309.82 g/mol
Exact Mass309.04
IUPAC Name5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole
SMILESCc1ccc(-c2ncc(C#Cc3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C18H12ClNS/c1-13-2-7-15(8-3-13)18-20-12-17(21-18)11-6-14-4-9-16(19)10-5-14/h2-5,7-10,12H,1H3
InChIKeyBWUQEBIURKXLRU-UHFFFAOYSA-N
XLogP5.17
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.82
LogP ≤ 55.17
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 5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole?
The IUPAC name of 5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole (CID 14405328) is 5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole is Cc1ccc(-c2ncc(C#Cc3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole?
The InChIKey is BWUQEBIURKXLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNS/c1-13-2-7-15(8-3-13)18-20-12-17(21-18)11-6-14-4-9-16(19)10-5-14/h2-5,7-10,12H,1H3.
What are the key properties of 5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole?
5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole has a molecular weight of 309.82 g/mol, XLogP of 5.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethynyl]-2-(4-methylphenyl)-1,3-thiazole is sourced from PubChem (CID 14405328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).