[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone

C24H14FN3O5S — CID 123890534

About [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone

[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone (PubChem CID 123890534) has the molecular formula C24H14FN3O5S and a molecular weight of 475.46 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone
• PubChem CID: 123890534
• Molecular Formula: C24H14FN3O5S
• Molecular Weight: 475.46 g/mol
• Exact Mass: 475.06
• IUPAC Name: [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone
• SMILES: O=C(c1ccccc1)c1c(O)c(O)n(-c2nc3ccc(F)cc3s2)c1-c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C24H14FN3O5S/c25-15-9-10-17-18(12-15)34-24(26-17)27-20(14-7-4-8-16(11-14)28(32)33)19(22(30)23(27)31)21(29)13-5-2-1-3-6-13/h1-12,30-31H
• InChIKey: WISZXEVQAWLNAZ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 118.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.46
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
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-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone?

The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone (CID 123890534) is [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone.

What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone?

The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone is O=C(c1ccccc1)c1c(O)c(O)n(-c2nc3ccc(F)cc3s2)c1-c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone?

The InChIKey is WISZXEVQAWLNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14FN3O5S/c25-15-9-10-17-18(12-15)34-24(26-17)27-20(14-7-4-8-16(11-14)28(32)33)19(22(30)23(27)31)21(29)13-5-2-1-3-6-13/h1-12,30-31H.

What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone?

[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone has a molecular weight of 475.46 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(3-nitrophenyl)pyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 123890534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).