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

C29H23N5O5S — CID 155532199

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

2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 155532199) has the molecular formula C29H23N5O5S and a molecular weight of 553.60 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one
• PubChem CID: 155532199
• Molecular Formula: C29H23N5O5S
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.14
• IUPAC Name: 2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one
• SMILES: COc1ccc(/N=c2\scc(-c3cc4ccccc4oc3=O)n2-n2c(C)nn(-c3ccc(OC)cc3)c2=O)cc1
• InChI: InChI=1S/C29H23N5O5S/c1-18-31-32(21-10-14-23(38-3)15-11-21)29(36)33(18)34-25(24-16-19-6-4-5-7-26(19)39-27(24)35)17-40-28(34)30-20-8-12-22(37-2)13-9-20/h4-17H,1-3H3/b30-28-
• InChIKey: RCJDHLNFLBJREN-HYOGKJQXSA-N
• XLogP: 4.54
• TPSA: 105.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one (CID 155532199) is 2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one is COc1ccc(/N=c2\scc(-c3cc4ccccc4oc3=O)n2-n2c(C)nn(-c3ccc(OC)cc3)c2=O)cc1.

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

The InChIKey is RCJDHLNFLBJREN-HYOGKJQXSA-N. The full InChI is InChI=1S/C29H23N5O5S/c1-18-31-32(21-10-14-23(38-3)15-11-21)29(36)33(18)34-25(24-16-19-6-4-5-7-26(19)39-27(24)35)17-40-28(34)30-20-8-12-22(37-2)13-9-20/h4-17H,1-3H3/b30-28-.

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

2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 553.60 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 155532199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).