1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

C22H22FN3O5S3 — CID 16924461

About 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (PubChem CID 16924461) has the molecular formula C22H22FN3O5S3 and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
• PubChem CID: 16924461
• Molecular Formula: C22H22FN3O5S3
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.07
• IUPAC Name: 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
• SMILES: C=CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc(S(C)(=O)=O)ccc21
• InChI: InChI=1S/C22H22FN3O5S3/c1-3-12-25-18-11-10-17(33(2,28)29)14-20(18)32-22(25)24-21(27)19-5-4-13-26(19)34(30,31)16-8-6-15(23)7-9-16/h3,6-11,14,19H,1,4-5,12-13H2,2H3/b24-22-
• InChIKey: XZGXBQPZCKJRSF-GYHWCHFESA-N
• XLogP: 2.71
• TPSA: 105.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?

The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide (CID 16924461) is 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is C=CCn1/c(=N/C(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)sc2cc(S(C)(=O)=O)ccc21.

What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?

The InChIKey is XZGXBQPZCKJRSF-GYHWCHFESA-N. The full InChI is InChI=1S/C22H22FN3O5S3/c1-3-12-25-18-11-10-17(33(2,28)29)14-20(18)32-22(25)24-21(27)19-5-4-13-26(19)34(30,31)16-8-6-15(23)7-9-16/h3,6-11,14,19H,1,4-5,12-13H2,2H3/b24-22-.

What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide?

1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16924461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).