3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H12N2O4S2 — CID 135478873

IUPAC3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(O)c(/C=N/N2C(=O)CSC2=S)c(OC)c1
InChIInChI=1S/C12H12N2O4S2/c1-17-7-3-9(15)8(10(4-7)18-2)5-13-14-11(16)6-20-12(14)19/h3-5,15H,6H2,1-2H3/b13-5+
InChIKeyRKUJHECGDVOPFM-WLRTZDKTSA-N
MW312.37 g/mol
LogP1.60
Rot. Bonds4

About 3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 135478873) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID135478873
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(O)c(/C=N/N2C(=O)CSC2=S)c(OC)c1
InChIInChI=1S/C12H12N2O4S2/c1-17-7-3-9(15)8(10(4-7)18-2)5-13-14-11(16)6-20-12(14)19/h3-5,15H,6H2,1-2H3/b13-5+
InChIKeyRKUJHECGDVOPFM-WLRTZDKTSA-N
XLogP1.60
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(2-Hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 276646
3-[(4-Methoxybenzylidene)amino]-2-thioxo-1,3-thiazolidin-4-one
CID 5341305
2-thioxo-3-[(E)-(2,3,4-trihydroxyphenyl)methyleneamino]thiazolidin-4-one
CID 135691075
3-[(2-Methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 275255
3-[(1E)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-azavinyl]-2-thioxo-1,3-thiazolidin-4-one
CID 135736469
2-Sulfanylidene-3-[(2,3,4-trihydroxyphenyl)methylideneamino]-1,3-thiazolidin-4-one
CID 2392488
3-{[(E)-(2-methoxyphenyl)methylidene]amino}-2-thioxo-1,3-thiazolidin-4-one
CID 9568578
3-{[(E)-(2,4-dimethoxyphenyl)methylidene]amino}-2-thioxo-1,3-thiazolidin-4-one
CID 9643611
(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713438
(5E)-3-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713439
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(E)-(4-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713497
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-3-[(E)-(2-fluorophenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713528

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 135478873) is 3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(O)c(/C=N/N2C(=O)CSC2=S)c(OC)c1.
What is the InChIKey of 3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RKUJHECGDVOPFM-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-17-7-3-9(15)8(10(4-7)18-2)5-13-14-11(16)6-20-12(14)19/h3-5,15H,6H2,1-2H3/b13-5+.
What are the key properties of 3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 312.37 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 135478873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).