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

C16H18N2O4S2 — CID 17033858

IUPACmethyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCN2C(=O)C(C)SC2=S)cc1
InChIInChI=1S/C16H18N2O4S2/c1-10-14(20)18(16(23)24-10)9-3-4-13(19)17-12-7-5-11(6-8-12)15(21)22-2/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyMRIPTJKQDZJTOP-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.44
Rot. Bonds6

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

methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate (PubChem CID 17033858) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
PubChem CID17033858
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Namemethyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCN2C(=O)C(C)SC2=S)cc1
InChIInChI=1S/C16H18N2O4S2/c1-10-14(20)18(16(23)24-10)9-3-4-13(19)17-12-7-5-11(6-8-12)15(21)22-2/h5-8,10H,3-4,9H2,1-2H3,(H,17,19)
InChIKeyMRIPTJKQDZJTOP-UHFFFAOYSA-N
XLogP2.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

N-(4-ethylphenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034025
N-(4-fluorophenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034017
6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)hexanamide
CID 17034026
butyl 4-[4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate
CID 17033939
methyl 4-[5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pentanoylamino]benzoate
CID 9413559
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-(4-ethylphenyl)butanamide
CID 17033900
N-(2-ethylphenyl)-4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 17033824
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-fluorophenyl)butanamide
CID 17033891
N-(2,6-dimethylphenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034058
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
N-(4-acetamidophenyl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033488

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?
The IUPAC name of methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate (CID 17033858) is methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?
The canonical SMILES for methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCCN2C(=O)C(C)SC2=S)cc1.
What is the InChIKey of methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?
The InChIKey is MRIPTJKQDZJTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-10-14(20)18(16(23)24-10)9-3-4-13(19)17-12-7-5-11(6-8-12)15(21)22-2/h5-8,10H,3-4,9H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate?
methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate has a molecular weight of 366.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino]benzoate is sourced from PubChem (CID 17033858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).