(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde

C12H9NO3S2 — CID 174608118

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde
SMILESO=C1NC(C=S)S/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H9NO3S2/c14-12-10(18-11(5-17)13-12)4-7-1-2-8-9(3-7)16-6-15-8/h1-5,11H,6H2,(H,13,14)/b10-4-
InChIKeyWGZOBXQSCYNRDR-WMZJFQQLSA-N
MW279.34 g/mol
LogP1.95
Rot. Bonds2

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde (PubChem CID 174608118) has the molecular formula C12H9NO3S2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde
PubChem CID174608118
Molecular FormulaC12H9NO3S2
Molecular Weight279.34 g/mol
Exact Mass279.00
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde
SMILESO=C1NC(C=S)S/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C12H9NO3S2/c14-12-10(18-11(5-17)13-12)4-7-1-2-8-9(3-7)16-6-15-8/h1-5,11H,6H2,(H,13,14)/b10-4-
InChIKeyWGZOBXQSCYNRDR-WMZJFQQLSA-N
XLogP1.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-cyclohexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1275129
(4E)-4-(1,3-benzodioxol-5-ylmethylidene)-2-cyclopropyl-1H-imidazol-5-one
CID 136894397
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylideneimidazolidin-4-one
CID 745585
5-(1,3-benzodioxol-5-ylmethylidene)-1,2-bis(sulfanylidene)-1,3-thiazolidin-4-one
CID 142671335
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688418
(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one
CID 1365013
[(E)-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]thiourea
CID 135601476
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-hydroxyphenyl)imino-1,3-thiazolidin-4-one
CID 135521714
5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135459321
5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine
CID 66703897
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-cyclohexylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929882
(NE)-N-[5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135602906

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde (CID 174608118) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde is O=C1NC(C=S)S/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde?
The InChIKey is WGZOBXQSCYNRDR-WMZJFQQLSA-N. The full InChI is InChI=1S/C12H9NO3S2/c14-12-10(18-11(5-17)13-12)4-7-1-2-8-9(3-7)16-6-15-8/h1-5,11H,6H2,(H,13,14)/b10-4-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde has a molecular weight of 279.34 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-1,3-thiazolidine-2-carbothialdehyde is sourced from PubChem (CID 174608118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).