N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide

C26H23N3O5S2 — CID 121042619

About N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121042619) has the molecular formula C26H23N3O5S2 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 121042619
• Molecular Formula: C26H23N3O5S2
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.11
• IUPAC Name: N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C26H23N3O5S2/c1-5-13-29-21-15-22(33-3)23(34-4)16-24(21)35-26(29)27-25(30)18-7-6-8-19(14-18)28-36(31,32)20-11-9-17(2)10-12-20/h1,6-12,14-16,28H,13H2,2-4H3/b27-26-
• InChIKey: AMAYPSLAJSHZSV-RQZHXJHFSA-N
• XLogP: 4.20
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide?

The IUPAC name of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide (CID 121042619) is N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide is C#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide?

The InChIKey is AMAYPSLAJSHZSV-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H23N3O5S2/c1-5-13-29-21-15-22(33-3)23(34-4)16-24(21)35-26(29)27-25(30)18-7-6-8-19(14-18)28-36(31,32)20-11-9-17(2)10-12-20/h1,6-12,14-16,28H,13H2,2-4H3/b27-26-.

What are the key properties of N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide?

N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 521.62 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121042619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).