4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole

C16H10ClN3S — CID 16662934

IUPAC4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(-c3ccccc3Cl)nc2)cs1
InChIInChI=1S/C16H10ClN3S/c1-11-20-13(10-21-11)7-6-12-8-18-16(19-9-12)14-4-2-3-5-15(14)17/h2-5,8-10H,1H3
InChIKeyKFGYTOAWDJJXMW-UHFFFAOYSA-N
MW311.80 g/mol
LogP3.96
Rot. Bonds1

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

4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole (PubChem CID 16662934) has the molecular formula C16H10ClN3S and a molecular weight of 311.80 g/mol. Its IUPAC name is 4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole
PubChem CID16662934
Molecular FormulaC16H10ClN3S
Molecular Weight311.80 g/mol
Exact Mass311.03
IUPAC Name4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cnc(-c3ccccc3Cl)nc2)cs1
InChIInChI=1S/C16H10ClN3S/c1-11-20-13(10-21-11)7-6-12-8-18-16(19-9-12)14-4-2-3-5-15(14)17/h2-5,8-10H,1H3
InChIKeyKFGYTOAWDJJXMW-UHFFFAOYSA-N
XLogP3.96
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.80
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole (CID 16662934) is 4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole is Cc1nc(C#Cc2cnc(-c3ccccc3Cl)nc2)cs1.
What is the InChIKey of 4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is KFGYTOAWDJJXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S/c1-11-20-13(10-21-11)7-6-12-8-18-16(19-9-12)14-4-2-3-5-15(14)17/h2-5,8-10H,1H3.
What are the key properties of 4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole?
4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 311.80 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-chlorophenyl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 16662934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).