N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide

C27H27N3O4S2 — CID 43944651

About N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide

N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide (PubChem CID 43944651) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide.

Molecular Properties

• Compound Name: N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
• PubChem CID: 43944651
• Molecular Formula: C27H27N3O4S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.14
• IUPAC Name: N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)sc2cccc(OCC)c21
• InChI: InChI=1S/C27H27N3O4S2/c1-4-19-29-25-23(34-6-3)13-10-14-24(25)35-27(29)28-26(31)20-15-17-22(18-16-20)36(32,33)30(5-2)21-11-8-7-9-12-21/h4,7-18H,1,5-6,19H2,2-3H3/b28-27-
• InChIKey: JOXBFKVDYAAISV-DQSJHHFOSA-N
• XLogP: 5.24
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?

The IUPAC name of N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide (CID 43944651) is N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide.

What is the SMILES notation for N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?

The canonical SMILES for N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)sc2cccc(OCC)c21.

What is the InChIKey of N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?

The InChIKey is JOXBFKVDYAAISV-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-4-19-29-25-23(34-6-3)13-10-14-24(25)35-27(29)28-26(31)20-15-17-22(18-16-20)36(32,33)30(5-2)21-11-8-7-9-12-21/h4,7-18H,1,5-6,19H2,2-3H3/b28-27-.

What are the key properties of N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide?

N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide has a molecular weight of 521.66 g/mol, XLogP of 5.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[ethyl(phenyl)sulfamoyl]benzamide is sourced from PubChem (CID 43944651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).