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

C17H11ClN2S — CID 16663206

IUPAC4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cncc(-c3cccc(Cl)c3)c2)cs1
InChIInChI=1S/C17H11ClN2S/c1-12-20-17(11-21-12)6-5-13-7-15(10-19-9-13)14-3-2-4-16(18)8-14/h2-4,7-11H,1H3
InChIKeyQAQJEPJAPQJTCI-UHFFFAOYSA-N
MW310.81 g/mol
LogP4.57
Rot. Bonds1

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

4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole (PubChem CID 16663206) has the molecular formula C17H11ClN2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
PubChem CID16663206
Molecular FormulaC17H11ClN2S
Molecular Weight310.81 g/mol
Exact Mass310.03
IUPAC Name4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole
SMILESCc1nc(C#Cc2cncc(-c3cccc(Cl)c3)c2)cs1
InChIInChI=1S/C17H11ClN2S/c1-12-20-17(11-21-12)6-5-13-7-15(10-19-9-13)14-3-2-4-16(18)8-14/h2-4,7-11H,1H3
InChIKeyQAQJEPJAPQJTCI-UHFFFAOYSA-N
XLogP4.57
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 54.57
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 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole (CID 16663206) is 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole is Cc1nc(C#Cc2cncc(-c3cccc(Cl)c3)c2)cs1.
What is the InChIKey of 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
The InChIKey is QAQJEPJAPQJTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2S/c1-12-20-17(11-21-12)6-5-13-7-15(10-19-9-13)14-3-2-4-16(18)8-14/h2-4,7-11H,1H3.
What are the key properties of 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole?
4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole has a molecular weight of 310.81 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(3-chlorophenyl)-3-pyridinyl]ethynyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 16663206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).