3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one

C12H12N2O3S2 — CID 135519947

IUPAC3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=N/N2C(=O)CSC2=S)c1O
InChIInChI=1S/C12H12N2O3S2/c1-2-17-9-5-3-4-8(11(9)16)6-13-14-10(15)7-19-12(14)18/h3-6,16H,2,7H2,1H3/b13-6+
InChIKeyURVKQLUKRMFRKO-AWNIVKPZSA-N
MW296.37 g/mol
LogP1.99
Rot. Bonds4

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

3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 135519947) has the molecular formula C12H12N2O3S2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID135519947
Molecular FormulaC12H12N2O3S2
Molecular Weight296.37 g/mol
Exact Mass296.03
IUPAC Name3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCOc1cccc(/C=N/N2C(=O)CSC2=S)c1O
InChIInChI=1S/C12H12N2O3S2/c1-2-17-9-5-3-4-8(11(9)16)6-13-14-10(15)7-19-12(14)18/h3-6,16H,2,7H2,1H3/b13-6+
InChIKeyURVKQLUKRMFRKO-AWNIVKPZSA-N
XLogP1.99
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6902856
3-[(3-Phenylmethoxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 276644
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
N'-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]oxamide
CID 135852634
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-Hydroxy-3-methoxybenzaldehyde (4-oxo-1,3-thiazolidin-2-ylidene)hydrazone
CID 135470754
2-Ethoxy-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 2737960
2-ethoxy-6-[(E)-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]phenol
CID 135544964
3-({(E)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene}amino)-2-thioxo-1,3-thiazolidin-4-one
CID 17019730
3-({(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylidene}amino)-2-thioxo-1,3-thiazolidin-4-one
CID 19589224

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 135519947) is 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cccc(/C=N/N2C(=O)CSC2=S)c1O.
What is the InChIKey of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is URVKQLUKRMFRKO-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H12N2O3S2/c1-2-17-9-5-3-4-8(11(9)16)6-13-14-10(15)7-19-12(14)18/h3-6,16H,2,7H2,1H3/b13-6+.
What are the key properties of 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 296.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 135519947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).