N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide

C19H26N2O2S2 — CID 17034159

IUPACN-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
SMILESCCC1SC(=S)N(CCCCCC(=O)Nc2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C19H26N2O2S2/c1-4-16-18(23)21(19(24)25-16)11-7-5-6-8-17(22)20-15-10-9-13(2)14(3)12-15/h9-10,12,16H,4-8,11H2,1-3H3,(H,20,22)
InChIKeyWDKHFIPRUXSUNJ-UHFFFAOYSA-N
MW378.56 g/mol
LogP4.44
Rot. Bonds8

About N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide

N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide (PubChem CID 17034159) has the molecular formula C19H26N2O2S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
PubChem CID17034159
Molecular FormulaC19H26N2O2S2
Molecular Weight378.56 g/mol
Exact Mass378.14
IUPAC NameN-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
SMILESCCC1SC(=S)N(CCCCCC(=O)Nc2ccc(C)c(C)c2)C1=O
InChIInChI=1S/C19H26N2O2S2/c1-4-16-18(23)21(19(24)25-16)11-7-5-6-8-17(22)20-15-10-9-13(2)14(3)12-15/h9-10,12,16H,4-8,11H2,1-3H3,(H,20,22)
InChIKeyWDKHFIPRUXSUNJ-UHFFFAOYSA-N
XLogP4.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-phenylhexanamide
CID 17034152
6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-methoxyphenyl)hexanamide
CID 17034157
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethylphenyl)butanamide
CID 17033900
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-fluorophenyl)butanamide
CID 17033891
N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 17033950
N-(2,4-dimethylphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 17033884
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-[2-(trifluoromethyl)phenyl]hexanamide
CID 17034207
butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
CID 17033939
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-(3,5-dimethylphenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034031
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-fluorophenyl)butanamide
CID 17033894

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide (CID 17034159) is N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide is CCC1SC(=S)N(CCCCCC(=O)Nc2ccc(C)c(C)c2)C1=O.
What is the InChIKey of N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
The InChIKey is WDKHFIPRUXSUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S2/c1-4-16-18(23)21(19(24)25-16)11-7-5-6-8-17(22)20-15-10-9-13(2)14(3)12-15/h9-10,12,16H,4-8,11H2,1-3H3,(H,20,22).
What are the key properties of N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide?
N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide has a molecular weight of 378.56 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide is sourced from PubChem (CID 17034159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).