4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide

C27H25N5O4S2 — CID 135728743

About 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide

4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide (PubChem CID 135728743) has the molecular formula C27H25N5O4S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide
• PubChem CID: 135728743
• Molecular Formula: C27H25N5O4S2
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.13
• IUPAC Name: 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide
• SMILES: COc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C(C)=N/CCc2ccc(S(N)(=O)=O)cc2)cc1
• InChI: InChI=1S/C27H25N5O4S2/c1-17(29-16-15-18-7-13-21(14-8-18)38(28,34)35)24-25(19-9-11-20(36-2)12-10-19)31-32(26(24)33)27-30-22-5-3-4-6-23(22)37-27/h3-14,31H,15-16H2,1-2H3,(H2,28,34,35)/b29-17+
• InChIKey: VOHYLRHNFCVXOG-STBIYBPSSA-N
• XLogP: 4.15
• TPSA: 132.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide (CID 135728743) is 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide.

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

The canonical SMILES for 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide is COc1ccc(-c2[nH]n(-c3nc4ccccc4s3)c(=O)c2/C(C)=N/CCc2ccc(S(N)(=O)=O)cc2)cc1.

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

The InChIKey is VOHYLRHNFCVXOG-STBIYBPSSA-N. The full InChI is InChI=1S/C27H25N5O4S2/c1-17(29-16-15-18-7-13-21(14-8-18)38(28,34)35)24-25(19-9-11-20(36-2)12-10-19)31-32(26(24)33)27-30-22-5-3-4-6-23(22)37-27/h3-14,31H,15-16H2,1-2H3,(H2,28,34,35)/b29-17+.

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

4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide has a molecular weight of 547.66 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 135728743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).