2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole

C18H14N2S — CID 16662197

IUPAC2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole
SMILESCc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1
InChIInChI=1S/C18H14N2S/c1-13-4-3-5-16(10-13)18-9-7-15(11-19-18)6-8-17-12-21-14(2)20-17/h3-5,7,9-12H,1-2H3
InChIKeyPBACNLMUTVZHBM-UHFFFAOYSA-N
MW290.39 g/mol
LogP4.22
Rot. Bonds1

About 2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole

2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole (PubChem CID 16662197) has the molecular formula C18H14N2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole
PubChem CID16662197
Molecular FormulaC18H14N2S
Molecular Weight290.39 g/mol
Exact Mass290.09
IUPAC Name2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole
SMILESCc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1
InChIInChI=1S/C18H14N2S/c1-13-4-3-5-16(10-13)18-9-7-15(11-19-18)6-8-17-12-21-14(2)20-17/h3-5,7,9-12H,1-2H3
InChIKeyPBACNLMUTVZHBM-UHFFFAOYSA-N
XLogP4.22
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 54.22
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 2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole (CID 16662197) is 2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole is Cc1cccc(-c2ccc(C#Cc3csc(C)n3)cn2)c1.
What is the InChIKey of 2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole?
The InChIKey is PBACNLMUTVZHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2S/c1-13-4-3-5-16(10-13)18-9-7-15(11-19-18)6-8-17-12-21-14(2)20-17/h3-5,7,9-12H,1-2H3.
What are the key properties of 2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole?
2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole has a molecular weight of 290.39 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-[6-(3-methylphenyl)-3-pyridinyl]ethynyl]-1,3-thiazole is sourced from PubChem (CID 16662197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).