4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

C27H25N3O4S2 — CID 43944688

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43944688) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 43944688
• Molecular Formula: C27H25N3O4S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.13
• IUPAC Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cccc(OCC)c21
• InChI: InChI=1S/C27H25N3O4S2/c1-3-17-29-25-23(34-4-2)10-7-11-24(25)35-27(29)28-26(31)20-12-14-21(15-13-20)36(32,33)30-18-16-19-8-5-6-9-22(19)30/h3,5-15H,1,4,16-18H2,2H3/b28-27-
• InChIKey: SCYGNLODWVMUAT-DQSJHHFOSA-N
• XLogP: 4.78
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43944688) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cccc(OCC)c21.

What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is SCYGNLODWVMUAT-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-3-17-29-25-23(34-4-2)10-7-11-24(25)35-27(29)28-26(31)20-12-14-21(15-13-20)36(32,33)30-18-16-19-8-5-6-9-22(19)30/h3,5-15H,1,4,16-18H2,2H3/b28-27-.

What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 519.65 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43944688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).