4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C26H25N3O3S2 — CID 121043831

About 4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121043831) has the molecular formula C26H25N3O3S2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121043831
• Molecular Formula: C26H25N3O3S2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.13
• IUPAC Name: 4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cc(C(C)C)ccc21
• InChI: InChI=1S/C26H25N3O3S2/c1-4-16-29-23-15-12-20(18(2)3)17-24(23)33-26(29)27-25(30)19-10-13-21(14-11-19)28-34(31,32)22-8-6-5-7-9-22/h4-15,17-18,28H,1,16H2,2-3H3/b27-26-
• InChIKey: NPOYSYNTQWGOOV-RQZHXJHFSA-N
• XLogP: 5.55
• TPSA: 80.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121043831) is 4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

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

The canonical SMILES for 4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cc(C(C)C)ccc21.

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

The InChIKey is NPOYSYNTQWGOOV-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H25N3O3S2/c1-4-16-29-23-15-12-20(18(2)3)17-24(23)33-26(29)27-25(30)19-10-13-21(14-11-19)28-34(31,32)22-8-6-5-7-9-22/h4-15,17-18,28H,1,16H2,2-3H3/b27-26-.

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

4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 491.64 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonamido)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121043831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).