1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide

C22H22FN3O5S3 — CID 16924548

About 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide (PubChem CID 16924548) has the molecular formula C22H22FN3O5S3 and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide
• PubChem CID: 16924548
• Molecular Formula: C22H22FN3O5S3
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.07
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide
• SMILES: CSCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCO3
• InChI: InChI=1S/C22H22FN3O5S3/c1-32-10-9-25-17-11-18-19(31-13-30-18)12-20(17)33-22(25)24-21(27)16-3-2-8-26(16)34(28,29)15-6-4-14(23)5-7-15/h4-7,11-12,16H,2-3,8-10,13H2,1H3/b24-22-
• InChIKey: BCNSXLNCNWMTFU-GYHWCHFESA-N
• XLogP: 3.21
• TPSA: 90.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide (CID 16924548) is 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide is CSCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc3c(cc21)OCO3.

What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide?

The InChIKey is BCNSXLNCNWMTFU-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22FN3O5S3/c1-32-10-9-25-17-11-18-19(31-13-30-18)12-20(17)33-22(25)24-21(27)16-3-2-8-26(16)34(28,29)15-6-4-14(23)5-7-15/h4-7,11-12,16H,2-3,8-10,13H2,1H3/b24-22-.

What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide?

1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).