N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

C19H12N2O3S4 — CID 126356442

About N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (PubChem CID 126356442) has the molecular formula C19H12N2O3S4 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 126356442
• Molecular Formula: C19H12N2O3S4
• Molecular Weight: 444.58 g/mol
• Exact Mass: 443.97
• IUPAC Name: N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• SMILES: O=C(NN1C(=O)/C(=C/c2ccc(Sc3ccccc3)o2)SC1=S)c1cccs1
• InChI: InChI=1S/C19H12N2O3S4/c22-17(14-7-4-10-26-14)20-21-18(23)15(28-19(21)25)11-12-8-9-16(24-12)27-13-5-2-1-3-6-13/h1-11H,(H,20,22)/b15-11-
• InChIKey: YKFGECKWIPSUAG-PTNGSMBKSA-N
• XLogP: 5.04
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (CID 126356442) is N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is O=C(NN1C(=O)/C(=C/c2ccc(Sc3ccccc3)o2)SC1=S)c1cccs1.

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

The InChIKey is YKFGECKWIPSUAG-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H12N2O3S4/c22-17(14-7-4-10-26-14)20-21-18(23)15(28-19(21)25)11-12-8-9-16(24-12)27-13-5-2-1-3-6-13/h1-11H,(H,20,22)/b15-11-.

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

N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-4-oxo-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126356442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).