2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

C22H18FN3O4S2 — CID 3633234

About 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 3633234) has the molecular formula C22H18FN3O4S2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
• PubChem CID: 3633234
• Molecular Formula: C22H18FN3O4S2
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.07
• IUPAC Name: 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
• SMILES: C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(F)ccc21
• InChI: InChI=1S/C22H18FN3O4S2/c1-2-10-26-18-8-7-16(23)12-19(18)31-22(26)24-20(27)13-32(29,30)14-21(28)25-11-9-15-5-3-4-6-17(15)25/h1,3-8,12H,9-11,13-14H2/b24-22-
• InChIKey: FDNIRTJUFVXBQJ-GYHWCHFESA-N
• XLogP: 1.91
• TPSA: 88.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

The IUPAC name of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide (CID 3633234) is 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide.

What is the SMILES notation for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

The canonical SMILES for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is C#CCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCc3ccccc32)sc2cc(F)ccc21.

What is the InChIKey of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

The InChIKey is FDNIRTJUFVXBQJ-GYHWCHFESA-N. The full InChI is InChI=1S/C22H18FN3O4S2/c1-2-10-26-18-8-7-16(23)12-19(18)31-22(26)24-20(27)13-32(29,30)14-21(28)25-11-9-15-5-3-4-6-17(15)25/h1,3-8,12H,9-11,13-14H2/b24-22-.

What are the key properties of 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide?

2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 471.54 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonyl-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 3633234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).