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

C27H17BrClN5O3S — CID 155562372

About 2-(4-bromophenyl)-4-[2-(4-chlorophenyl)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-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one (PubChem CID 155562372) has the molecular formula C27H17BrClN5O3S and a molecular weight of 606.89 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-[2-(4-chlorophenyl)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-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one
• PubChem CID: 155562372
• Molecular Formula: C27H17BrClN5O3S
• Molecular Weight: 606.89 g/mol
• Exact Mass: 604.99
• IUPAC Name: 2-(4-bromophenyl)-4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one
• SMILES: Cc1nn(-c2ccc(Br)cc2)c(=O)n1-n1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1ccc(Cl)cc1
• InChI: InChI=1S/C27H17BrClN5O3S/c1-16-31-32(21-12-6-18(28)7-13-21)27(36)33(16)34-23(15-38-26(34)30-20-10-8-19(29)9-11-20)22-14-17-4-2-3-5-24(17)37-25(22)35/h2-15H,1H3/b30-26-
• InChIKey: OFXKEPNHCAHOIU-BXVZCJGGSA-N
• XLogP: 5.94
• 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	606.89
LogP ≤ 5	5.94
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)-4-[2-(4-chlorophenyl)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-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one (CID 155562372) is 2-(4-bromophenyl)-4-[2-(4-chlorophenyl)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-chlorophenyl)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-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one is Cc1nn(-c2ccc(Br)cc2)c(=O)n1-n1c(-c2cc3ccccc3oc2=O)cs/c1=N\c1ccc(Cl)cc1.

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

The InChIKey is OFXKEPNHCAHOIU-BXVZCJGGSA-N. The full InChI is InChI=1S/C27H17BrClN5O3S/c1-16-31-32(21-12-6-18(28)7-13-21)27(36)33(16)34-23(15-38-26(34)30-20-10-8-19(29)9-11-20)22-14-17-4-2-3-5-24(17)37-25(22)35/h2-15H,1H3/b30-26-.

What are the key properties of 2-(4-bromophenyl)-4-[2-(4-chlorophenyl)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-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one has a molecular weight of 606.89 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4-[2-(4-chlorophenyl)imino-4-(2-oxochromen-3-yl)-1,3-thiazol-3-yl]-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 155562372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).