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

C26H29N3O3S2 — CID 40997299

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

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40997299) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 40997299
• Molecular Formula: C26H29N3O3S2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.17
• IUPAC Name: 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(C)C)ccc3n2CC=C)cc1
• InChI: InChI=1S/C26H29N3O3S2/c1-6-15-28(16-7-2)34(31,32)22-12-9-20(10-13-22)25(30)27-26-29(17-8-3)23-14-11-21(19(4)5)18-24(23)33-26/h6-14,18-19H,1-3,15-17H2,4-5H3/b27-26-
• InChIKey: DWQTYUGTGDZYKS-RQZHXJHFSA-N
• XLogP: 5.12
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	5.12
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(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 40997299) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C(C)C)ccc3n2CC=C)cc1.

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

The InChIKey is DWQTYUGTGDZYKS-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-6-15-28(16-7-2)34(31,32)22-12-9-20(10-13-22)25(30)27-26-29(17-8-3)23-14-11-21(19(4)5)18-24(23)33-26/h6-14,18-19H,1-3,15-17H2,4-5H3/b27-26-.

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

4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 495.67 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40997299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).