4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C18H13FN2O3S2 — CID 1388508

About 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 1388508) has the molecular formula C18H13FN2O3S2 and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 1388508
• Molecular Formula: C18H13FN2O3S2
• Molecular Weight: 388.45 g/mol
• Exact Mass: 388.04
• IUPAC Name: 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C18H13FN2O3S2/c1-24-14-5-3-2-4-12(14)10-15-17(23)21(18(25)26-15)20-16(22)11-6-8-13(19)9-7-11/h2-10H,1H3,(H,20,22)/b15-10-
• InChIKey: FUNYLXZPVPBDDD-GDNBJRDFSA-N
• XLogP: 3.38
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.45
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 1388508) is 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccc(F)cc2)C1=O.

What is the InChIKey of 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is FUNYLXZPVPBDDD-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H13FN2O3S2/c1-24-14-5-3-2-4-12(14)10-15-17(23)21(18(25)26-15)20-16(22)11-6-8-13(19)9-7-11/h2-10H,1H3,(H,20,22)/b15-10-.

What are the key properties of 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 388.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 1388508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).