4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C24H29N3O6S2 — CID 18560809

About 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 18560809) has the molecular formula C24H29N3O6S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 18560809
• Molecular Formula: C24H29N3O6S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.15
• IUPAC Name: 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cccc(OC)c21
• InChI: InChI=1S/C24H29N3O6S2/c1-5-13-27-22-20(33-4)7-6-8-21(22)34-24(27)25-23(28)18-9-11-19(12-10-18)35(29,30)26(14-16-31-2)15-17-32-3/h5-12H,1,13-17H2,2-4H3/b25-24-
• InChIKey: VJYPYJUMCTWQML-IZHYLOQSSA-N
• XLogP: 2.92
• TPSA: 99.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 18560809) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCOC)CCOC)cc2)sc2cccc(OC)c21.

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

The InChIKey is VJYPYJUMCTWQML-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H29N3O6S2/c1-5-13-27-22-20(33-4)7-6-8-21(22)34-24(27)25-23(28)18-9-11-19(12-10-18)35(29,30)26(14-16-31-2)15-17-32-3/h5-12H,1,13-17H2,2-4H3/b25-24-.

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

4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 519.65 g/mol, XLogP of 2.92, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 18560809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).