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

C27H18BrN5O3S — CID 155549299

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

2-(4-bromophenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one (PubChem CID 155549299) has the molecular formula C27H18BrN5O3S and a molecular weight of 572.44 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one
• PubChem CID: 155549299
• Molecular Formula: C27H18BrN5O3S
• Molecular Weight: 572.44 g/mol
• Exact Mass: 571.03
• IUPAC Name: 2-(4-bromophenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one
• SMILES: Cc1nn(-c2ccc(Br)cc2)c(=O)n1-n1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1ccccc1
• InChI: InChI=1S/C27H18BrN5O3S/c1-17-30-31(21-13-11-19(28)12-14-21)27(35)32(17)33-23(16-37-26(33)29-20-8-3-2-4-9-20)22-15-18-7-5-6-10-24(18)36-25(22)34/h2-16H,1H3/b29-26-
• InChIKey: LEVLCXWWOFAEMK-WCTVFOPTSA-N
• XLogP: 5.29
• TPSA: 87.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.44
LogP ≤ 5	5.29
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 2-(4-bromophenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one?

The IUPAC name of 2-(4-bromophenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one (CID 155549299) is 2-(4-bromophenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one.

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

The canonical SMILES for 2-(4-bromophenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one is Cc1nn(-c2ccc(Br)cc2)c(=O)n1-n1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1ccccc1.

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

The InChIKey is LEVLCXWWOFAEMK-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H18BrN5O3S/c1-17-30-31(21-13-11-19(28)12-14-21)27(35)32(17)33-23(16-37-26(33)29-20-8-3-2-4-9-20)22-15-18-7-5-6-10-24(18)36-25(22)34/h2-16H,1H3/b29-26-.

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

2-(4-bromophenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one has a molecular weight of 572.44 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-5-methyl-4-[4-(2-oxochromen-3-yl)-2-phenylimino-1,3-thiazol-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 155549299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).