3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H12N2O4S2 — CID 135736469

IUPAC3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)cc(OC)c1O
InChIInChI=1S/C12H12N2O4S2/c1-17-8-3-7(4-9(18-2)11(8)16)5-13-14-10(15)6-20-12(14)19/h3-5,16H,6H2,1-2H3/b13-5+
InChIKeyXFVYXSWIGSSHFD-WLRTZDKTSA-N
MW312.37 g/mol
LogP1.60
Rot. Bonds4

About 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 135736469) has the molecular formula C12H12N2O4S2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID135736469
Molecular FormulaC12H12N2O4S2
Molecular Weight312.37 g/mol
Exact Mass312.02
IUPAC Name3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)cc(OC)c1O
InChIInChI=1S/C12H12N2O4S2/c1-17-8-3-7(4-9(18-2)11(8)16)5-13-14-10(15)6-20-12(14)19/h3-5,16H,6H2,1-2H3/b13-5+
InChIKeyXFVYXSWIGSSHFD-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_B(215)', '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

4-(((5-Mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)-2,6-dimethoxyphenol (15)
CID 137138792
N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135433201
2-[(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-YL)sulfanyl]-N'-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylidene]acetohydrazide
CID 135412058
3-[(2-Hydroxy-4,6-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 276646
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
2-thioxo-3-[(E)-(2,3,4-trihydroxyphenyl)methyleneamino]thiazolidin-4-one
CID 135691075
3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135519939
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135519947
2-[(3,4,5-Trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135443957
4-Hydroxy-3,5-dimethoxybenzaldehyde (4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
CID 135519180
(2E)-2-[(Z)-(3,4,5-trimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135582331

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 135736469) is 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=N/N2C(=O)CSC2=S)cc(OC)c1O.
What is the InChIKey of 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XFVYXSWIGSSHFD-WLRTZDKTSA-N. The full InChI is InChI=1S/C12H12N2O4S2/c1-17-8-3-7(4-9(18-2)11(8)16)5-13-14-10(15)6-20-12(14)19/h3-5,16H,6H2,1-2H3/b13-5+.
What are the key properties of 3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-(4-hydroxy-3,5-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)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 135736469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).