4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one

C28H20ClN5O3S — CID 155553990

About 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one

4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 155553990) has the molecular formula C28H20ClN5O3S and a molecular weight of 542.02 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one
• PubChem CID: 155553990
• Molecular Formula: C28H20ClN5O3S
• Molecular Weight: 542.02 g/mol
• Exact Mass: 541.10
• IUPAC Name: 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one
• SMILES: Cc1ccc(-n2nc(C)n(-n3c(-c4cc5ccccc5oc4=O)cs/c3=N\c3ccc(Cl)cc3)c2=O)cc1
• InChI: InChI=1S/C28H20ClN5O3S/c1-17-7-13-22(14-8-17)32-28(36)33(18(2)31-32)34-24(16-38-27(34)30-21-11-9-20(29)10-12-21)23-15-19-5-3-4-6-25(19)37-26(23)35/h3-16H,1-2H3/b30-27-
• InChIKey: FGCBVUXGQPZGJK-IKPAITLHSA-N
• XLogP: 5.48
• TPSA: 87.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.02
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one?

The IUPAC name of 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one (CID 155553990) is 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one?

The canonical SMILES for 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one is Cc1ccc(-n2nc(C)n(-n3c(-c4cc5ccccc5oc4=O)cs/c3=N\c3ccc(Cl)cc3)c2=O)cc1.

What is the InChIKey of 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one?

The InChIKey is FGCBVUXGQPZGJK-IKPAITLHSA-N. The full InChI is InChI=1S/C28H20ClN5O3S/c1-17-7-13-22(14-8-17)32-28(36)33(18(2)31-32)34-24(16-38-27(34)30-21-11-9-20(29)10-12-21)23-15-19-5-3-4-6-25(19)37-26(23)35/h3-16H,1-2H3/b30-27-.

What are the key properties of 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one?

4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one has a molecular weight of 542.02 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 155553990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).