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

C24H27N3O5S2 — CID 40886653

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

4-[bis(prop-2-enyl)sulfamoyl]-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 40886653) has the molecular formula C24H27N3O5S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 40886653
• Molecular Formula: C24H27N3O5S2
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.14
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CCOC)cc1
• InChI: InChI=1S/C24H27N3O5S2/c1-5-14-26(15-6-2)34(29,30)19-12-10-18(11-13-19)23(28)25-24-27(16-17-31-3)22-20(32-4)8-7-9-21(22)33-24/h5-13H,1-2,14-17H2,3-4H3/b25-24-
• InChIKey: RPDDMGRYVSVGAW-IZHYLOQSSA-N
• XLogP: 3.46
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 40886653) is 4-[bis(prop-2-enyl)sulfamoyl]-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

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

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cccc(OC)c3n2CCOC)cc1.

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

The InChIKey is RPDDMGRYVSVGAW-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H27N3O5S2/c1-5-14-26(15-6-2)34(29,30)19-12-10-18(11-13-19)23(28)25-24-27(16-17-31-3)22-20(32-4)8-7-9-21(22)33-24/h5-13H,1-2,14-17H2,3-4H3/b25-24-.

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

4-[bis(prop-2-enyl)sulfamoyl]-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 501.63 g/mol, XLogP of 3.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 40886653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).