4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide

C20H22N4O2S2 — CID 4973005

IUPAC4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2ccccc2)SC1=S)NCCCn1ccnc1
InChIInChI=1S/C20H22N4O2S2/c25-18(22-9-5-11-23-13-10-21-15-23)8-4-12-24-19(26)17(28-20(24)27)14-16-6-2-1-3-7-16/h1-3,6-7,10,13-15H,4-5,8-9,11-12H2,(H,22,25)
InChIKeyMPGUSXRYOMFMCP-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.07
Rot. Bonds9

About 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide

4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide (PubChem CID 4973005) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide
PubChem CID4973005
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide
SMILESO=C(CCCN1C(=O)C(=Cc2ccccc2)SC1=S)NCCCn1ccnc1
InChIInChI=1S/C20H22N4O2S2/c25-18(22-9-5-11-23-13-10-21-15-23)8-4-12-24-19(26)17(28-20(24)27)14-16-6-2-1-3-7-16/h1-3,6-7,10,13-15H,4-5,8-9,11-12H2,(H,22,25)
InChIKeyMPGUSXRYOMFMCP-UHFFFAOYSA-N
XLogP3.07
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)butanamide
CID 6225587
3-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 4971498
2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 4973485
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 6237280
N-(3-imidazol-1-ylpropyl)-2-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 6237218
6-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-butylhexanamide
CID 6383337
N-(3-imidazol-1-ylpropyl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6237517
6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630517
3-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(3-imidazol-1-ylpropyl)propanamide
CID 6225575
4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylbutanamide
CID 1356836
N-(3-imidazol-1-ylpropyl)-3-[5-[(1-methylpyrrol-2-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 4898242
4-[(3-tert-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-N-(3-imidazol-1-ylpropyl)benzamide
CID 4871378

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide?
The IUPAC name of 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide (CID 4973005) is 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide.
What is the SMILES notation for 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide?
The canonical SMILES for 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide is O=C(CCCN1C(=O)C(=Cc2ccccc2)SC1=S)NCCCn1ccnc1.
What is the InChIKey of 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide?
The InChIKey is MPGUSXRYOMFMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c25-18(22-9-5-11-23-13-10-21-15-23)8-4-12-24-19(26)17(28-20(24)27)14-16-6-2-1-3-7-16/h1-3,6-7,10,13-15H,4-5,8-9,11-12H2,(H,22,25).
What are the key properties of 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide?
4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide has a molecular weight of 414.56 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-imidazol-1-ylpropyl)butanamide is sourced from PubChem (CID 4973005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).