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

C23H16ClNS2 — CID 14405347

IUPAC5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole
SMILESCc1ccc(-c2nc(-c3ccc(C)s3)sc2C#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H16ClNS2/c1-15-3-9-18(10-4-15)22-20(14-8-17-6-11-19(24)12-7-17)27-23(25-22)21-13-5-16(2)26-21/h3-7,9-13H,1-2H3
InChIKeyGKCKDXICVAGDLZ-UHFFFAOYSA-N
MW405.98 g/mol
LogP7.21
Rot. Bonds2

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

5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole (PubChem CID 14405347) has the molecular formula C23H16ClNS2 and a molecular weight of 405.98 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole
PubChem CID14405347
Molecular FormulaC23H16ClNS2
Molecular Weight405.98 g/mol
Exact Mass405.04
IUPAC Name5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole
SMILESCc1ccc(-c2nc(-c3ccc(C)s3)sc2C#Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H16ClNS2/c1-15-3-9-18(10-4-15)22-20(14-8-17-6-11-19(24)12-7-17)27-23(25-22)21-13-5-16(2)26-21/h3-7,9-13H,1-2H3
InChIKeyGKCKDXICVAGDLZ-UHFFFAOYSA-N
XLogP7.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.98
LogP ≤ 57.21
H-Bond Donors ≤ 50
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 5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole?
The IUPAC name of 5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole (CID 14405347) is 5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole.
What is the SMILES notation for 5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole?
The canonical SMILES for 5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole is Cc1ccc(-c2nc(-c3ccc(C)s3)sc2C#Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole?
The InChIKey is GKCKDXICVAGDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNS2/c1-15-3-9-18(10-4-15)22-20(14-8-17-6-11-19(24)12-7-17)27-23(25-22)21-13-5-16(2)26-21/h3-7,9-13H,1-2H3.
What are the key properties of 5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole?
5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole has a molecular weight of 405.98 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)ethynyl]-4-(4-methylphenyl)-2-(5-methylthiophen-2-yl)-1,3-thiazole is sourced from PubChem (CID 14405347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).