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

C29H23N5O4S — CID 155537574

About 4-[2-(4-methoxyphenyl)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-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one (PubChem CID 155537574) has the molecular formula C29H23N5O4S and a molecular weight of 537.60 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)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-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one
• PubChem CID: 155537574
• Molecular Formula: C29H23N5O4S
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.15
• IUPAC Name: 4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one
• SMILES: COc1ccc(/N=c2\scc(-c3cc4ccccc4oc3=O)n2-n2c(C)nn(-c3ccc(C)cc3)c2=O)cc1
• InChI: InChI=1S/C29H23N5O4S/c1-18-8-12-22(13-9-18)32-29(36)33(19(2)31-32)34-25(24-16-20-6-4-5-7-26(20)38-27(24)35)17-39-28(34)30-21-10-14-23(37-3)15-11-21/h4-17H,1-3H3/b30-28-
• InChIKey: VHEBSRVVLHYYCN-HYOGKJQXSA-N
• XLogP: 4.84
• TPSA: 96.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)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-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one (CID 155537574) is 4-[2-(4-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-2-(4-methylphenyl)-1,2,4-triazol-3-one is COc1ccc(/N=c2\scc(-c3cc4ccccc4oc3=O)n2-n2c(C)nn(-c3ccc(C)cc3)c2=O)cc1.

What is the InChIKey of 4-[2-(4-methoxyphenyl)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 VHEBSRVVLHYYCN-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H23N5O4S/c1-18-8-12-22(13-9-18)32-29(36)33(19(2)31-32)34-25(24-16-20-6-4-5-7-26(20)38-27(24)35)17-39-28(34)30-21-10-14-23(37-3)15-11-21/h4-17H,1-3H3/b30-28-.

What are the key properties of 4-[2-(4-methoxyphenyl)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-methoxyphenyl)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 537.60 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-methoxyphenyl)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 155537574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).