4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C26H21N3O5S3 — CID 3453290

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3453290) has the molecular formula C26H21N3O5S3 and a molecular weight of 551.67 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 3453290
• Molecular Formula: C26H21N3O5S3
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.06
• IUPAC Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C26H21N3O5S3/c1-3-15-28-23-13-12-21(36(2,31)32)17-24(23)35-26(28)27-25(30)19-8-10-20(11-9-19)37(33,34)29-16-14-18-6-4-5-7-22(18)29/h1,4-13,17H,14-16H2,2H3/b27-26-
• InChIKey: HMMYHHADUDBPNQ-RQZHXJHFSA-N
• XLogP: 3.23
• TPSA: 105.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3453290) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(S(C)(=O)=O)ccc21.

What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is HMMYHHADUDBPNQ-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H21N3O5S3/c1-3-15-28-23-13-12-21(36(2,31)32)17-24(23)35-26(28)27-25(30)19-8-10-20(11-9-19)37(33,34)29-16-14-18-6-4-5-7-22(18)29/h1,4-13,17H,14-16H2,2H3/b27-26-.

What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 551.67 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3453290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).