4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide

C27H27N3O4S2 — CID 3363839

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide

4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 3363839) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
• PubChem CID: 3363839
• Molecular Formula: C27H27N3O4S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.14
• IUPAC Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
• SMILES: CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(C)ccc21
• InChI: InChI=1S/C27H27N3O4S2/c1-3-34-17-16-29-24-13-8-19(2)18-25(24)35-27(29)28-26(31)21-9-11-22(12-10-21)36(32,33)30-15-14-20-6-4-5-7-23(20)30/h4-13,18H,3,14-17H2,1-2H3/b28-27-
• InChIKey: XXASYBYWUBJPFN-DQSJHHFOSA-N
• XLogP: 4.54
• 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	521.66
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?

The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide (CID 3363839) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide.

What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?

The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide is CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(C)ccc21.

What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?

The InChIKey is XXASYBYWUBJPFN-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-3-34-17-16-29-24-13-8-19(2)18-25(24)35-27(29)28-26(31)21-9-11-22(12-10-21)36(32,33)30-15-14-20-6-4-5-7-23(20)30/h4-13,18H,3,14-17H2,1-2H3/b28-27-.

What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide?

4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 521.66 g/mol, XLogP of 4.54, 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-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 3363839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).