4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C25H21N3O5S2 — CID 42388295

About 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 42388295) has the molecular formula C25H21N3O5S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

• Compound Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
• PubChem CID: 42388295
• Molecular Formula: C25H21N3O5S2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.09
• IUPAC Name: 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
• SMILES: CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C25H21N3O5S2/c1-2-27-20-13-21-22(33-15-32-21)14-23(20)34-25(27)26-24(29)17-7-9-18(10-8-17)35(30,31)28-12-11-16-5-3-4-6-19(16)28/h3-10,13-14H,2,11-12,15H2,1H3/b26-25-
• InChIKey: FVSBREITAWCOLC-QPLCGJKRSA-N
• XLogP: 3.94
• TPSA: 90.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The IUPAC name of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 42388295) is 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

What is the SMILES notation for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The canonical SMILES for 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)sc2cc3c(cc21)OCO3.

What is the InChIKey of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

The InChIKey is FVSBREITAWCOLC-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H21N3O5S2/c1-2-27-20-13-21-22(33-15-32-21)14-23(20)34-25(27)26-24(29)17-7-9-18(10-8-17)35(30,31)28-12-11-16-5-3-4-6-19(16)28/h3-10,13-14H,2,11-12,15H2,1H3/b26-25-.

What are the key properties of 4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?

4-(2,3-dihydroindol-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 507.59 g/mol, XLogP of 3.94, 4 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-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 42388295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).