2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

C22H17FN4O8S2 — CID 42912387

About 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid

2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (PubChem CID 42912387) has the molecular formula C22H17FN4O8S2 and a molecular weight of 548.53 g/mol. Its IUPAC name is 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
• PubChem CID: 42912387
• Molecular Formula: C22H17FN4O8S2
• Molecular Weight: 548.53 g/mol
• Exact Mass: 548.05
• IUPAC Name: 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid
• SMILES: O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1
• InChI: InChI=1S/C22H17FN4O8S2/c23-13-5-8-21-16(11-13)17(9-10-36(21,32)33)24-25-19-7-6-14(12-20(19)27(30)31)37(34,35)26-18-4-2-1-3-15(18)22(28)29/h1-8,11-12,25-26H,9-10H2,(H,28,29)/b24-17+
• InChIKey: WAKBSQZXJFXUOF-JJIBRWJFSA-N
• XLogP: 3.23
• TPSA: 185.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.53
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?

The IUPAC name of 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid (CID 42912387) is 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid.

What is the SMILES notation for 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?

The canonical SMILES for 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is O=C(O)c1ccccc1NS(=O)(=O)c1ccc(N/N=C2\CCS(=O)(=O)c3ccc(F)cc32)c([N+](=O)[O-])c1.

What is the InChIKey of 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?

The InChIKey is WAKBSQZXJFXUOF-JJIBRWJFSA-N. The full InChI is InChI=1S/C22H17FN4O8S2/c23-13-5-8-21-16(11-13)17(9-10-36(21,32)33)24-25-19-7-6-14(12-20(19)27(30)31)37(34,35)26-18-4-2-1-3-15(18)22(28)29/h1-8,11-12,25-26H,9-10H2,(H,28,29)/b24-17+.

What are the key properties of 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid?

2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid has a molecular weight of 548.53 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2E)-2-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)hydrazinyl]-3-nitrophenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 42912387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).