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

C28H20BrN5O4S — CID 155539554

About 2-(4-bromophenyl)-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-bromophenyl)-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 155539554) has the molecular formula C28H20BrN5O4S and a molecular weight of 602.47 g/mol. Its IUPAC name is 2-(4-bromophenyl)-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-bromophenyl)-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: 155539554
• Molecular Formula: C28H20BrN5O4S
• Molecular Weight: 602.47 g/mol
• Exact Mass: 601.04
• IUPAC Name: 2-(4-bromophenyl)-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(Br)cc3)c2=O)cc1
• InChI: InChI=1S/C28H20BrN5O4S/c1-17-31-32(21-11-7-19(29)8-12-21)28(36)33(17)34-24(23-15-18-5-3-4-6-25(18)38-26(23)35)16-39-27(34)30-20-9-13-22(37-2)14-10-20/h3-16H,1-2H3/b30-27-
• InChIKey: STVSBZHVJXDMGB-IKPAITLHSA-N
• XLogP: 5.29
• TPSA: 96.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.47
LogP ≤ 5	5.29
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 2-(4-bromophenyl)-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-bromophenyl)-4-[2-(4-methoxyphenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one (CID 155539554) is 2-(4-bromophenyl)-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-bromophenyl)-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-bromophenyl)-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(Br)cc3)c2=O)cc1.

What is the InChIKey of 2-(4-bromophenyl)-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 STVSBZHVJXDMGB-IKPAITLHSA-N. The full InChI is InChI=1S/C28H20BrN5O4S/c1-17-31-32(21-11-7-19(29)8-12-21)28(36)33(17)34-24(23-15-18-5-3-4-6-25(18)38-26(23)35)16-39-27(34)30-20-9-13-22(37-2)14-10-20/h3-16H,1-2H3/b30-27-.

What are the key properties of 2-(4-bromophenyl)-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-bromophenyl)-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 602.47 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-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 155539554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).