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

C19H17IN2O4S3 — CID 2717505

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

N-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (PubChem CID 2717505) has the molecular formula C19H17IN2O4S3 and a molecular weight of 560.46 g/mol. Its IUPAC name is N-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 2717505
• Molecular Formula: C19H17IN2O4S3
• Molecular Weight: 560.46 g/mol
• Exact Mass: 559.94
• IUPAC Name: N-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide
• SMILES: CCCOc1c(I)cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC
• InChI: InChI=1S/C19H17IN2O4S3/c1-3-6-26-16-12(20)8-11(9-13(16)25-2)10-15-18(24)22(19(27)29-15)21-17(23)14-5-4-7-28-14/h4-5,7-10H,3,6H2,1-2H3,(H,21,23)/b15-10+
• InChIKey: BZYKAJZBDKLKRD-XNTDXEJSSA-N
• XLogP: 4.70
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.46
LogP ≤ 5	4.70
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': 'iodine', '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-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide (CID 2717505) is N-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is CCCOc1c(I)cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC.

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

The InChIKey is BZYKAJZBDKLKRD-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H17IN2O4S3/c1-3-6-26-16-12(20)8-11(9-13(16)25-2)10-15-18(24)22(19(27)29-15)21-17(23)14-5-4-7-28-14/h4-5,7-10H,3,6H2,1-2H3,(H,21,23)/b15-10+.

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

N-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 560.46 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 2717505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).