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

C17H22N2O2S2 — CID 17034004

IUPAC6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide
SMILESCc1ccccc1NC(=O)CCCCCN1C(=O)C(C)SC1=S
InChIInChI=1S/C17H22N2O2S2/c1-12-8-5-6-9-14(12)18-15(20)10-4-3-7-11-19-16(21)13(2)23-17(19)22/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,18,20)
InChIKeyDTFTTZSSEUDIPR-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.74
Rot. Bonds7

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

6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide (PubChem CID 17034004) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide.

Molecular Properties

Compound Name6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide
PubChem CID17034004
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide
SMILESCc1ccccc1NC(=O)CCCCCN1C(=O)C(C)SC1=S
InChIInChI=1S/C17H22N2O2S2/c1-12-8-5-6-9-14(12)18-15(20)10-4-3-7-11-19-16(21)13(2)23-17(19)22/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,18,20)
InChIKeyDTFTTZSSEUDIPR-UHFFFAOYSA-N
XLogP3.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.74
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

3-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)propanamide
CID 17033706
N-(2,6-dimethylphenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034058
N-(2-ethylphenyl)-4-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 17033824
N-(3,5-dimethylphenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034031
N-(4-fluorophenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034017
N-(4-ethylphenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034025
6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-propan-2-ylphenyl)hexanamide
CID 17034026
6-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[2-(trifluoromethyl)phenyl]hexanamide
CID 17034207
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
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-fluorophenyl)butanamide
CID 17033894
N-(2,4-dimethylphenyl)-4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 17033884

Frequently Asked Questions

What is the IUPAC name of 6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide?
The IUPAC name of 6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide (CID 17034004) is 6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide.
What is the SMILES notation for 6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide?
The canonical SMILES for 6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide is Cc1ccccc1NC(=O)CCCCCN1C(=O)C(C)SC1=S.
What is the InChIKey of 6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide?
The InChIKey is DTFTTZSSEUDIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-12-8-5-6-9-14(12)18-15(20)10-4-3-7-11-19-16(21)13(2)23-17(19)22/h5-6,8-9,13H,3-4,7,10-11H2,1-2H3,(H,18,20).
What are the key properties of 6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide?
6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide has a molecular weight of 350.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-methylphenyl)hexanamide is sourced from PubChem (CID 17034004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).