N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide

C26H23N3O4S2 — CID 121043360

About N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121043360) has the molecular formula C26H23N3O4S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
• PubChem CID: 121043360
• Molecular Formula: C26H23N3O4S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.11
• IUPAC Name: N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C26H23N3O4S2/c1-5-13-29-23-15-17(2)14-18(3)24(23)34-26(29)27-25(30)19-7-6-8-20(16-19)28-35(31,32)22-11-9-21(33-4)10-12-22/h1,6-12,14-16,28H,13H2,2-4H3/b27-26-
• InChIKey: ITAWEDABFDQJSR-RQZHXJHFSA-N
• XLogP: 4.50
• TPSA: 89.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	4.50
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-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide?

The IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121043360) is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide.

What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide?

The canonical SMILES for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide is C#CCn1/c(=N/C(=O)c2cccc(NS(=O)(=O)c3ccc(OC)cc3)c2)sc2c(C)cc(C)cc21.

What is the InChIKey of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide?

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

What are the key properties of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide?

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 505.62 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121043360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).