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

C26H23N3O4S2 — CID 121044195

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

N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121044195) has the molecular formula C26H23N3O4S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
• PubChem CID: 121044195
• Molecular Formula: C26H23N3O4S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.11
• IUPAC Name: N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)sc2cc(OCC)ccc21
• InChI: InChI=1S/C26H23N3O4S2/c1-4-16-29-23-15-12-21(33-5-2)17-24(23)34-26(29)27-25(30)19-8-10-20(11-9-19)28-35(31,32)22-13-6-18(3)7-14-22/h1,6-15,17,28H,5,16H2,2-3H3/b27-26-
• InChIKey: AGMNJWJKLJKDIV-RQZHXJHFSA-N
• XLogP: 4.59
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 121044195) is N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide.

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

The canonical SMILES for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide is C#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)sc2cc(OCC)ccc21.

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

The InChIKey is AGMNJWJKLJKDIV-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H23N3O4S2/c1-4-16-29-23-15-12-21(33-5-2)17-24(23)34-26(29)27-25(30)19-8-10-20(11-9-19)28-35(31,32)22-13-6-18(3)7-14-22/h1,6-15,17,28H,5,16H2,2-3H3/b27-26-.

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

N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 505.62 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121044195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).