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

C11H10N2O3S2 — CID 135411613

IUPAC3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1O
InChIInChI=1S/C11H10N2O3S2/c1-16-9-4-7(2-3-8(9)14)5-12-13-10(15)6-18-11(13)17/h2-5,14H,6H2,1H3/b12-5+
InChIKeyPAGIJQUQUHPMBS-LFYBBSHMSA-N
MW282.35 g/mol
LogP1.60
Rot. Bonds3

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

3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 135411613) has the molecular formula C11H10N2O3S2 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID135411613
Molecular FormulaC11H10N2O3S2
Molecular Weight282.35 g/mol
Exact Mass282.01
IUPAC Name3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1O
InChIInChI=1S/C11H10N2O3S2/c1-16-9-4-7(2-3-8(9)14)5-12-13-10(15)6-18-11(13)17/h2-5,14H,6H2,1H3/b12-5+
InChIKeyPAGIJQUQUHPMBS-LFYBBSHMSA-N
XLogP1.60
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6902856
3-[(4-Methoxybenzylidene)amino]-2-thioxo-1,3-thiazolidin-4-one
CID 5341305
3-[(E)-[(2-Hydroxy-3-methoxyphenyl)methylidene]amino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 135476836
3-(1,3-Benzodioxol-5-ylmethylideneamino)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 275262
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
Nsc216984
CID 135491260
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
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 172451219
4-amino-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 135448377
2-Hydroxy-3-methoxybenzaldehyde (4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
CID 135470754

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 135411613) is 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(/C=N/N2C(=O)CSC2=S)ccc1O.
What is the InChIKey of 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PAGIJQUQUHPMBS-LFYBBSHMSA-N. The full InChI is InChI=1S/C11H10N2O3S2/c1-16-9-4-7(2-3-8(9)14)5-12-13-10(15)6-18-11(13)17/h2-5,14H,6H2,1H3/b12-5+.
What are the key properties of 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 282.35 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 135411613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).