1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone

C21H16FN3O3S2 — CID 2475965

About 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone (PubChem CID 2475965) has the molecular formula C21H16FN3O3S2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 2475965
• Molecular Formula: C21H16FN3O3S2
• Molecular Weight: 441.51 g/mol
• Exact Mass: 441.06
• IUPAC Name: 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
• SMILES: Cc1cc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(C)n1-c1ccc(F)cc1
• InChI: InChI=1S/C21H16FN3O3S2/c1-12-9-17(13(2)24(12)15-5-3-14(22)4-6-15)19(26)11-29-21-23-18-8-7-16(25(27)28)10-20(18)30-21/h3-10H,11H2,1-2H3
• InChIKey: LISBIRHSCJHQMV-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 78.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.51
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone (CID 2475965) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c(C)n1-c1ccc(F)cc1.

What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

The InChIKey is LISBIRHSCJHQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S2/c1-12-9-17(13(2)24(12)15-5-3-14(22)4-6-15)19(26)11-29-21-23-18-8-7-16(25(27)28)10-20(18)30-21/h3-10H,11H2,1-2H3.

What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone?

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone has a molecular weight of 441.51 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 2475965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).