4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C25H23N3O5S2 — CID 121043843

About 4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121043843) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 121043843
• Molecular Formula: C25H23N3O5S2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.11
• IUPAC Name: 4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C25H23N3O5S2/c1-4-14-28-20-15-21(32-2)22(33-3)16-23(20)34-25(28)26-24(29)17-10-12-18(13-11-17)27-35(30,31)19-8-6-5-7-9-19/h4-13,15-16,27H,1,14H2,2-3H3/b26-25-
• InChIKey: XFUQMGCEFUOSPR-QPLCGJKRSA-N
• XLogP: 4.45
• TPSA: 98.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
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-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121043843) is 4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)sc2cc(OC)c(OC)cc21.

What is the InChIKey of 4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is XFUQMGCEFUOSPR-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-4-14-28-20-15-21(32-2)22(33-3)16-23(20)34-25(28)26-24(29)17-10-12-18(13-11-17)27-35(30,31)19-8-6-5-7-9-19/h4-13,15-16,27H,1,14H2,2-3H3/b26-25-.

What are the key properties of 4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 509.61 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(benzenesulfonamido)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121043843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).