N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

C19H13BrN2O4S3 — CID 126349764

About N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide

N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (PubChem CID 126349764) has the molecular formula C19H13BrN2O4S3 and a molecular weight of 509.43 g/mol. Its IUPAC name is N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 126349764
• Molecular Formula: C19H13BrN2O4S3
• Molecular Weight: 509.43 g/mol
• Exact Mass: 507.92
• IUPAC Name: N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• SMILES: C#CCOc1c(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc(Br)cc1OC
• InChI: InChI=1S/C19H13BrN2O4S3/c1-3-6-26-16-11(8-12(20)10-13(16)25-2)9-15-18(24)22(19(27)29-15)21-17(23)14-5-4-7-28-14/h1,4-5,7-10H,6H2,2H3,(H,21,23)/b15-9+
• InChIKey: GIAJFGRHNCMSSY-OQLLNIDSSA-N
• XLogP: 4.08
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	4.08
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (CID 126349764) is N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is C#CCOc1c(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc(Br)cc1OC.

What is the InChIKey of N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The InChIKey is GIAJFGRHNCMSSY-OQLLNIDSSA-N. The full InChI is InChI=1S/C19H13BrN2O4S3/c1-3-6-26-16-11(8-12(20)10-13(16)25-2)9-15-18(24)22(19(27)29-15)21-17(23)14-5-4-7-28-14/h1,4-5,7-10H,6H2,2H3,(H,21,23)/b15-9+.

What are the key properties of N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 509.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[(5-bromo-3-methoxy-2-prop-2-ynoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126349764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).