4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

C24H22N6O4S2 — CID 135727710

About 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide

4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (PubChem CID 135727710) has the molecular formula C24H22N6O4S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• PubChem CID: 135727710
• Molecular Formula: C24H22N6O4S2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.11
• IUPAC Name: 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
• SMILES: C/C(=N\c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O
• InChI: InChI=1S/C24H22N6O4S2/c1-13-14(2)28-34-22(13)29-36(32,33)18-11-9-17(10-12-18)25-15(3)21-16(4)27-30(23(21)31)24-26-19-7-5-6-8-20(19)35-24/h5-12,27,29H,1-4H3/b25-15+
• InChIKey: BXUNRAAICVKREJ-MFKUBSTISA-N
• XLogP: 4.63
• TPSA: 135.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?

The IUPAC name of 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide (CID 135727710) is 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide.

What is the SMILES notation for 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?

The canonical SMILES for 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is C/C(=N\c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O.

What is the InChIKey of 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?

The InChIKey is BXUNRAAICVKREJ-MFKUBSTISA-N. The full InChI is InChI=1S/C24H22N6O4S2/c1-13-14(2)28-34-22(13)29-36(32,33)18-11-9-17(10-12-18)25-15(3)21-16(4)27-30(23(21)31)24-26-19-7-5-6-8-20(19)35-24/h5-12,27,29H,1-4H3/b25-15+.

What are the key properties of 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide?

4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide has a molecular weight of 522.61 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135727710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).