4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C27H35N3O3S2 — CID 43944013

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43944013) has the molecular formula C27H35N3O3S2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43944013
• Molecular Formula: C27H35N3O3S2
• Molecular Weight: 513.73 g/mol
• Exact Mass: 513.21
• IUPAC Name: 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(C)cc(C)c21
• InChI: InChI=1S/C27H35N3O3S2/c1-8-13-30-25-21(7)14-20(6)15-24(25)34-27(30)28-26(31)22-9-11-23(12-10-22)35(32,33)29(16-18(2)3)17-19(4)5/h8-12,14-15,18-19H,1,13,16-17H2,2-7H3/b28-27-
• InChIKey: QIUYYWCUWGBPLG-DQSJHHFOSA-N
• XLogP: 5.55
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.73
LogP ≤ 5	5.55
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-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43944013) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(C)cc(C)c21.

What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is QIUYYWCUWGBPLG-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H35N3O3S2/c1-8-13-30-25-21(7)14-20(6)15-24(25)34-27(30)28-26(31)22-9-11-23(12-10-22)35(32,33)29(16-18(2)3)17-19(4)5/h8-12,14-15,18-19H,1,13,16-17H2,2-7H3/b28-27-.

What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 513.73 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43944013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).