4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

C27H27N3O3S2 — CID 41048133

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 41048133) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• PubChem CID: 41048133
• Molecular Formula: C27H27N3O3S2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.15
• IUPAC Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
• SMILES: CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(C)c(C)cc21
• InChI: InChI=1S/C27H27N3O3S2/c1-4-14-29-24-16-18(2)19(3)17-25(24)34-27(29)28-26(31)21-9-11-22(12-10-21)35(32,33)30-15-13-20-7-5-6-8-23(20)30/h5-12,16-17H,4,13-15H2,1-3H3/b28-27-
• InChIKey: WSCDCRDLQICRFW-DQSJHHFOSA-N
• XLogP: 5.22
• TPSA: 71.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide (CID 41048133) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide.

What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is CCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc(C)c(C)cc21.

What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

The InChIKey is WSCDCRDLQICRFW-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-4-14-29-24-16-18(2)19(3)17-25(24)34-27(29)28-26(31)21-9-11-22(12-10-21)35(32,33)30-15-13-20-7-5-6-8-23(20)30/h5-12,16-17H,4,13-15H2,1-3H3/b28-27-.

What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide?

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 505.67 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 41048133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).