4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide

C17H14FN3O2S3 — CID 16630604

About 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide

4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide (PubChem CID 16630604) has the molecular formula C17H14FN3O2S3 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
• PubChem CID: 16630604
• Molecular Formula: C17H14FN3O2S3
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.02
• IUPAC Name: 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide
• SMILES: O=C(CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1nccs1
• InChI: InChI=1S/C17H14FN3O2S3/c18-12-5-2-1-4-11(12)10-13-15(23)21(17(24)26-13)8-3-6-14(22)20-16-19-7-9-25-16/h1-2,4-5,7,9-10H,3,6,8H2,(H,19,20,22)/b13-10-
• InChIKey: FIIKNIWGGQAVJY-RAXLEYEMSA-N
• XLogP: 3.90
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide?

The IUPAC name of 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide (CID 16630604) is 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide.

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

The canonical SMILES for 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide is O=C(CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1nccs1.

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

The InChIKey is FIIKNIWGGQAVJY-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H14FN3O2S3/c18-12-5-2-1-4-11(12)10-13-15(23)21(17(24)26-13)8-3-6-14(22)20-16-19-7-9-25-16/h1-2,4-5,7,9-10H,3,6,8H2,(H,19,20,22)/b13-10-.

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

4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide has a molecular weight of 407.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 16630604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).