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

C27H23FN2O5S2 — CID 98157066

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

4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 98157066) has the molecular formula C27H23FN2O5S2 and a molecular weight of 538.62 g/mol. Its IUPAC name is 4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 98157066
• Molecular Formula: C27H23FN2O5S2
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.10
• IUPAC Name: 4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)SC1=NS(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C27H23FN2O5S2/c1-3-15-30-26(31)25(36-27(30)29-37(32,33)22-12-10-21(28)11-13-22)17-20-9-14-23(24(16-20)34-2)35-18-19-7-5-4-6-8-19/h3-14,16-17H,1,15,18H2,2H3/b25-17-,29-27?
• InChIKey: IQTKQYFTPBPJBV-YMTQWUKOSA-N
• XLogP: 5.26
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 98157066) is 4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

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

The canonical SMILES for 4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)SC1=NS(=O)(=O)c1ccc(F)cc1.

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

The InChIKey is IQTKQYFTPBPJBV-YMTQWUKOSA-N. The full InChI is InChI=1S/C27H23FN2O5S2/c1-3-15-30-26(31)25(36-27(30)29-37(32,33)22-12-10-21(28)11-13-22)17-20-9-14-23(24(16-20)34-2)35-18-19-7-5-4-6-8-19/h3-14,16-17H,1,15,18H2,2H3/b25-17-,29-27?.

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

4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 538.62 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 98157066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).