5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one

C11H7NO3S3 — CID 142671335

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S(=S)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H7NO3S3/c13-10-9(18(17)11(16)12-10)4-6-1-2-7-8(3-6)15-5-14-7/h1-4H,5H2,(H,12,13,16)
InChIKeyRKXARGLUAFFMRR-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.25
Rot. Bonds1

About 5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one

5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one (PubChem CID 142671335) has the molecular formula C11H7NO3S3 and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one
PubChem CID142671335
Molecular FormulaC11H7NO3S3
Molecular Weight297.38 g/mol
Exact Mass296.96
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S(=S)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C11H7NO3S3/c13-10-9(18(17)11(16)12-10)4-6-1-2-7-8(3-6)15-5-14-7/h1-4H,5H2,(H,12,13,16)
InChIKeyRKXARGLUAFFMRR-UHFFFAOYSA-N
XLogP1.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one (CID 142671335) is 5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one is O=C1NC(=S)S(=S)C1=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one?
The InChIKey is RKXARGLUAFFMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3S3/c13-10-9(18(17)11(16)12-10)4-6-1-2-7-8(3-6)15-5-14-7/h1-4H,5H2,(H,12,13,16).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one?
5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one has a molecular weight of 297.38 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 142671335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).