3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C13H13NO3S2 — CID 87609559

IUPAC3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1(C)Oc2ccc(CN3C(=O)CSC3=S)cc2O1
InChIInChI=1S/C13H13NO3S2/c1-13(2)16-9-4-3-8(5-10(9)17-13)6-14-11(15)7-19-12(14)18/h3-5H,6-7H2,1-2H3
InChIKeyKJWWNPIJHUOLPM-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.55
Rot. Bonds2

About 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87609559) has the molecular formula C13H13NO3S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87609559
Molecular FormulaC13H13NO3S2
Molecular Weight295.39 g/mol
Exact Mass295.03
IUPAC Name3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC1(C)Oc2ccc(CN3C(=O)CSC3=S)cc2O1
InChIInChI=1S/C13H13NO3S2/c1-13(2)16-9-4-3-8(5-10(9)17-13)6-14-11(15)7-19-12(14)18/h3-5H,6-7H2,1-2H3
InChIKeyKJWWNPIJHUOLPM-UHFFFAOYSA-N
XLogP2.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.55
H-Bond Donors ≤ 50
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'}

Analyze 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 87609559) is 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is CC1(C)Oc2ccc(CN3C(=O)CSC3=S)cc2O1.
What is the InChIKey of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KJWWNPIJHUOLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c1-13(2)16-9-4-3-8(5-10(9)17-13)6-14-11(15)7-19-12(14)18/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 295.39 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87609559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).