butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate

C20H26N2O4S2 — CID 17033939

IUPACbutyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCCN2C(=O)C(CC)SC2=S)cc1
InChIInChI=1S/C20H26N2O4S2/c1-3-5-13-26-19(25)14-8-10-15(11-9-14)21-17(23)7-6-12-22-18(24)16(4-2)28-20(22)27/h8-11,16H,3-7,12-13H2,1-2H3,(H,21,23)
InChIKeyJWCDTNRAIIAHND-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.00
Rot. Bonds10

About butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate

butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate (PubChem CID 17033939) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
PubChem CID17033939
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Namebutyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCCN2C(=O)C(CC)SC2=S)cc1
InChIInChI=1S/C20H26N2O4S2/c1-3-5-13-26-19(25)14-8-10-15(11-9-14)21-17(23)7-6-12-22-18(24)16(4-2)28-20(22)27/h8-11,16H,3-7,12-13H2,1-2H3,(H,21,23)
InChIKeyJWCDTNRAIIAHND-UHFFFAOYSA-N
XLogP4.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethylphenyl)butanamide
CID 17033900
ethyl 4-[[2-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]amino]benzoate
CID 17033565
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-fluorophenyl)butanamide
CID 17033891
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 17033901
6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-phenylhexanamide
CID 17034152
methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
CID 17033858
butyl 4-(decanoylamino)benzoate
CID 3404776
butyl 4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]benzoate
CID 9466611
N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 17033950
N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034159
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
ethyl 4-[4-[5-[3-[4-(4-ethoxycarbonylanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoate
CID 3828768

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?
The IUPAC name of butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate (CID 17033939) is butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate.
What is the SMILES notation for butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?
The canonical SMILES for butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCCN2C(=O)C(CC)SC2=S)cc1.
What is the InChIKey of butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?
The InChIKey is JWCDTNRAIIAHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-3-5-13-26-19(25)14-8-10-15(11-9-14)21-17(23)7-6-12-22-18(24)16(4-2)28-20(22)27/h8-11,16H,3-7,12-13H2,1-2H3,(H,21,23).
What are the key properties of butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?
butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate has a molecular weight of 422.57 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate is sourced from PubChem (CID 17033939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).