4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C28H29N3O3S2 — CID 43944562

About 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43944562) has the molecular formula C28H29N3O3S2 and a molecular weight of 519.69 g/mol. Its IUPAC name is 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43944562
• Molecular Formula: C28H29N3O3S2
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.17
• IUPAC Name: 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2c(C)cc(C)cc21
• InChI: InChI=1S/C28H29N3O3S2/c1-5-16-31-25-18-20(3)17-21(4)26(25)35-28(31)29-27(32)23-12-14-24(15-13-23)36(33,34)30(6-2)19-22-10-8-7-9-11-22/h5,7-15,17-18H,1,6,16,19H2,2-4H3/b29-28-
• InChIKey: WUHWOCXNLXBBTN-ZIADKAODSA-N
• XLogP: 5.46
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43944562) is 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC)Cc3ccccc3)cc2)sc2c(C)cc(C)cc21.

What is the InChIKey of 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is WUHWOCXNLXBBTN-ZIADKAODSA-N. The full InChI is InChI=1S/C28H29N3O3S2/c1-5-16-31-25-18-20(3)17-21(4)26(25)35-28(31)29-27(32)23-12-14-24(15-13-23)36(33,34)30(6-2)19-22-10-8-7-9-11-22/h5,7-15,17-18H,1,6,16,19H2,2-4H3/b29-28-.

What are the key properties of 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 519.69 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(ethyl)sulfamoyl]-N-(5,7-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43944562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).