3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H10N2O3S2 — CID 6902856

IUPAC3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H10N2O3S2/c15-11-7-19-12(18)14(11)13-6-8-1-2-9-10(5-8)17-4-3-16-9/h1-2,5-6H,3-4,7H2/b13-6+
InChIKeySOTLYXYHEFGMCR-AWNIVKPZSA-N
MW294.36 g/mol
LogP1.65
Rot. Bonds2

About 3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6902856) has the molecular formula C12H10N2O3S2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6902856
Molecular FormulaC12H10N2O3S2
Molecular Weight294.36 g/mol
Exact Mass294.01
IUPAC Name3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1CSC(=S)N1/N=C/c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H10N2O3S2/c15-11-7-19-12(18)14(11)13-6-8-1-2-9-10(5-8)17-4-3-16-9/h1-2,5-6H,3-4,7H2/b13-6+
InChIKeySOTLYXYHEFGMCR-AWNIVKPZSA-N
XLogP1.65
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3-Phenylmethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 276644
3-[(4-Methoxybenzylidene)amino]-2-thioxo-1,3-thiazolidin-4-one
CID 5341305
3-[(4-Hydroxy-3-methoxybenzylidene)amino]-2-thioxo-1,3-thiazolidin-4-one
CID 135411613
3-[(E)-[(2-Hydroxy-3-methoxyphenyl)methylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135476836
3-[(E)-[4-(3-methylbutoxy)phenyl]methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6902631
(Z)-2-((Z)-(4-Ethoxy-3-methoxybenzoylidine)hydrazono)thiazolidine-4-one (17)
CID 136161879
3-(1,3-Benzodioxol-5-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 275262
3-[(4-Phenylmethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 276645
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135519947
(e)-3-((2-Fluoro-4-methoxybenzylidene) amino)-2-thioxothiazolidin-4-one
CID 163320518
(e)-3-((4-Fluoro-3-methoxybenzylidene) amino)-2-thioxothiazolidin-4-one
CID 163320519
3-({(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene}amino)-2-thioxo-1,3-thiazolidin-4-one
CID 17019730

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6902856) is 3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1CSC(=S)N1/N=C/c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is SOTLYXYHEFGMCR-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H10N2O3S2/c15-11-7-19-12(18)14(11)13-6-8-1-2-9-10(5-8)17-4-3-16-9/h1-2,5-6H,3-4,7H2/b13-6+.
What are the key properties of 3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 294.36 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6902856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).