4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C27H31FN2O5S2 — CID 4602153

About 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 4602153) has the molecular formula C27H31FN2O5S2 and a molecular weight of 546.69 g/mol. Its IUPAC name is 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 4602153
• Molecular Formula: C27H31FN2O5S2
• Molecular Weight: 546.69 g/mol
• Exact Mass: 546.17
• IUPAC Name: 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: C=CCN1C(=O)C(=Cc2ccc(OC)c(OCCCCCCC)c2)SC1=NS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H31FN2O5S2/c1-4-6-7-8-9-17-35-24-18-20(10-15-23(24)34-3)19-25-26(31)30(16-5-2)27(36-25)29-37(32,33)22-13-11-21(28)12-14-22/h5,10-15,18-19H,2,4,6-9,16-17H2,1,3H3
• InChIKey: ZZGZYDQLUIXEED-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.69
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 4602153) is 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)C(=Cc2ccc(OC)c(OCCCCCCC)c2)SC1=NS(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The InChIKey is ZZGZYDQLUIXEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5S2/c1-4-6-7-8-9-17-35-24-18-20(10-15-23(24)34-3)19-25-26(31)30(16-5-2)27(36-25)29-37(32,33)22-13-11-21(28)12-14-22/h5,10-15,18-19H,2,4,6-9,16-17H2,1,3H3.

What are the key properties of 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 546.69 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[5-[(3-heptoxy-4-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 4602153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).