4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile

C24H20N4OS — CID 16750986

IUPAC4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(-c2cs/c(=N/n3c(C)cc(C)c(C#N)c3=O)n2-c2ccccc2)cc1
InChIInChI=1S/C24H20N4OS/c1-16-9-11-19(12-10-16)22-15-30-24(27(22)20-7-5-4-6-8-20)26-28-18(3)13-17(2)21(14-25)23(28)29/h4-13,15H,1-3H3/b26-24+
InChIKeyRPQHQJRIKMSMBS-SHHOIMCASA-N
MW412.52 g/mol
LogP4.53
Rot. Bonds3

About 4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile

4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile (PubChem CID 16750986) has the molecular formula C24H20N4OS and a molecular weight of 412.52 g/mol. Its IUPAC name is 4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile
PubChem CID16750986
Molecular FormulaC24H20N4OS
Molecular Weight412.52 g/mol
Exact Mass412.14
IUPAC Name4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(-c2cs/c(=N/n3c(C)cc(C)c(C#N)c3=O)n2-c2ccccc2)cc1
InChIInChI=1S/C24H20N4OS/c1-16-9-11-19(12-10-16)22-15-30-24(27(22)20-7-5-4-6-8-20)26-28-18(3)13-17(2)21(14-25)23(28)29/h4-13,15H,1-3H3/b26-24+
InChIKeyRPQHQJRIKMSMBS-SHHOIMCASA-N
XLogP4.53
TPSA63.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile (CID 16750986) is 4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile is Cc1ccc(-c2cs/c(=N/n3c(C)cc(C)c(C#N)c3=O)n2-c2ccccc2)cc1.
What is the InChIKey of 4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile?
The InChIKey is RPQHQJRIKMSMBS-SHHOIMCASA-N. The full InChI is InChI=1S/C24H20N4OS/c1-16-9-11-19(12-10-16)22-15-30-24(27(22)20-7-5-4-6-8-20)26-28-18(3)13-17(2)21(14-25)23(28)29/h4-13,15H,1-3H3/b26-24+.
What are the key properties of 4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile?
4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile has a molecular weight of 412.52 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-[(E)-[4-(4-methylphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 16750986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).