4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C35H29BrN6O2S2 — CID 166192231

About 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 166192231) has the molecular formula C35H29BrN6O2S2 and a molecular weight of 709.70 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 166192231
• Molecular Formula: C35H29BrN6O2S2
• Molecular Weight: 709.70 g/mol
• Exact Mass: 708.10
• IUPAC Name: 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: Cc1c(-n2c(SCC(=O)N3c4ccccc4SCC3c3ccccc3)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C35H29BrN6O2S2/c1-23-32(34(44)42(39(23)2)25-15-7-4-8-16-25)41-33(26-17-9-10-18-27(26)36)37-38-35(41)46-22-31(43)40-28-19-11-12-20-30(28)45-21-29(40)24-13-5-3-6-14-24/h3-20,29H,21-22H2,1-2H3
• InChIKey: MKGJCTKKISRZBB-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 77.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.70
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 166192231) is 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(-n2c(SCC(=O)N3c4ccccc4SCC3c3ccccc3)nnc2-c2ccccc2Br)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is MKGJCTKKISRZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BrN6O2S2/c1-23-32(34(44)42(39(23)2)25-15-7-4-8-16-25)41-33(26-17-9-10-18-27(26)36)37-38-35(41)46-22-31(43)40-28-19-11-12-20-30(28)45-21-29(40)24-13-5-3-6-14-24/h3-20,29H,21-22H2,1-2H3.

What are the key properties of 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 709.70 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-bromophenyl)-5-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl]sulfanyl-1,2,4-triazol-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 166192231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).