1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide

C21H21FN4O5S3 — CID 16924542

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

1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide (PubChem CID 16924542) has the molecular formula C21H21FN4O5S3 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
• PubChem CID: 16924542
• Molecular Formula: C21H21FN4O5S3
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.07
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
• SMILES: CSCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C21H21FN4O5S3/c1-32-12-11-24-17-9-6-15(26(28)29)13-19(17)33-21(24)23-20(27)18-3-2-10-25(18)34(30,31)16-7-4-14(22)5-8-16/h4-9,13,18H,2-3,10-12H2,1H3/b23-21-
• InChIKey: CBSAYXOKWWPNLO-LNVKXUELSA-N
• XLogP: 3.39
• TPSA: 114.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide (CID 16924542) is 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide is CSCCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc([N+](=O)[O-])ccc21.

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

The InChIKey is CBSAYXOKWWPNLO-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21FN4O5S3/c1-32-12-11-24-17-9-6-15(26(28)29)13-19(17)33-21(24)23-20(27)18-3-2-10-25(18)34(30,31)16-7-4-14(22)5-8-16/h4-9,13,18H,2-3,10-12H2,1H3/b23-21-.

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

1-(4-fluorophenyl)sulfonyl-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide has a molecular weight of 524.62 g/mol, XLogP of 3.39, 7 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-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).