3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide

C17H18N4O3S2 — CID 6225575

About 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide

3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide (PubChem CID 6225575) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
• PubChem CID: 6225575
• Molecular Formula: C17H18N4O3S2
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.08
• IUPAC Name: 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
• SMILES: O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)NCCCn1ccnc1
• InChI: InChI=1S/C17H18N4O3S2/c22-15(19-5-2-7-20-9-6-18-12-20)4-8-21-16(23)14(26-17(21)24)11-13-3-1-10-25-13/h1,3,6,9-12H,2,4-5,7-8H2,(H,19,22)/b14-11-
• InChIKey: HTROUICIWXUCRP-KAMYIIQDSA-N
• XLogP: 2.58
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide?

The IUPAC name of 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide (CID 6225575) is 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide.

What is the SMILES notation for 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide?

The canonical SMILES for 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide is O=C(CCN1C(=O)S/C(=C\c2cccs2)C1=O)NCCCn1ccnc1.

What is the InChIKey of 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide?

The InChIKey is HTROUICIWXUCRP-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c22-15(19-5-2-7-20-9-6-18-12-20)4-8-21-16(23)14(26-17(21)24)11-13-3-1-10-25-13/h1,3,6,9-12H,2,4-5,7-8H2,(H,19,22)/b14-11-.

What are the key properties of 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide?

3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide has a molecular weight of 390.49 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide is sourced from PubChem (CID 6225575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).