N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide

C16H19ClN2O3S2 — CID 17033950

IUPACN-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
SMILESCCC1SC(=S)N(CCCC(=O)Nc2ccc(OC)c(Cl)c2)C1=O
InChIInChI=1S/C16H19ClN2O3S2/c1-3-13-15(21)19(16(23)24-13)8-4-5-14(20)18-10-6-7-12(22-2)11(17)9-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,18,20)
InChIKeySGPLMGAHNBQEBI-UHFFFAOYSA-N
MW386.93 g/mol
LogP3.71
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide

N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide (PubChem CID 17033950) has the molecular formula C16H19ClN2O3S2 and a molecular weight of 386.93 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
PubChem CID17033950
Molecular FormulaC16H19ClN2O3S2
Molecular Weight386.93 g/mol
Exact Mass386.05
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
SMILESCCC1SC(=S)N(CCCC(=O)Nc2ccc(OC)c(Cl)c2)C1=O
InChIInChI=1S/C16H19ClN2O3S2/c1-3-13-15(21)19(16(23)24-13)8-4-5-14(20)18-10-6-7-12(22-2)11(17)9-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,18,20)
InChIKeySGPLMGAHNBQEBI-UHFFFAOYSA-N
XLogP3.71
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034159
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-propan-2-ylphenyl)butanamide
CID 17033901
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-ethylphenyl)butanamide
CID 17033900
6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-phenylhexanamide
CID 17034152
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
CID 17033939
N-(2,4-dimethylphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 17033884
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-fluorophenyl)butanamide
CID 17033894
N-(3,4-dichlorophenyl)-6-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 4759195

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide (CID 17033950) is N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide is CCC1SC(=S)N(CCCC(=O)Nc2ccc(OC)c(Cl)c2)C1=O.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?
The InChIKey is SGPLMGAHNBQEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S2/c1-3-13-15(21)19(16(23)24-13)8-4-5-14(20)18-10-6-7-12(22-2)11(17)9-10/h6-7,9,13H,3-5,8H2,1-2H3,(H,18,20).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide?
N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide has a molecular weight of 386.93 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide is sourced from PubChem (CID 17033950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).