4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C18H17N5O5S4 — CID 56992771

About 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 56992771) has the molecular formula C18H17N5O5S4 and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• PubChem CID: 56992771
• Molecular Formula: C18H17N5O5S4
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.01
• IUPAC Name: 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
• SMILES: CCOc1ccc2nc(S(=O)(=O)NNc3ccc(S(=O)(=O)Nc4nccs4)cc3)sc2c1
• InChI: InChI=1S/C18H17N5O5S4/c1-2-28-13-5-8-15-16(11-13)30-18(20-15)32(26,27)23-21-12-3-6-14(7-4-12)31(24,25)22-17-19-9-10-29-17/h3-11,21,23H,2H2,1H3,(H,19,22)
• InChIKey: RGRTZFZTVSKQFY-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 139.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 56992771) is 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CCOc1ccc2nc(S(=O)(=O)NNc3ccc(S(=O)(=O)Nc4nccs4)cc3)sc2c1.

What is the InChIKey of 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

The InChIKey is RGRTZFZTVSKQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S4/c1-2-28-13-5-8-15-16(11-13)30-18(20-15)32(26,27)23-21-12-3-6-14(7-4-12)31(24,25)22-17-19-9-10-29-17/h3-11,21,23H,2H2,1H3,(H,19,22).

What are the key properties of 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide?

4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 511.63 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonyl]hydrazinyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 56992771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).