ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate

C13H12N2O3S2 — CID 137068988

IUPACethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2sc(=S)[nH]c2O)cc1
InChIInChI=1S/C13H12N2O3S2/c1-2-18-12(17)8-3-5-9(6-4-8)14-7-10-11(16)15-13(19)20-10/h3-7,16H,2H2,1H3,(H,15,19)/b14-7+
InChIKeyGBKDXLDAHCWFOZ-VGOFMYFVSA-N
MW308.38 g/mol
LogP3.44
Rot. Bonds4

About ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate

ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate (PubChem CID 137068988) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate
PubChem CID137068988
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Nameethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2sc(=S)[nH]c2O)cc1
InChIInChI=1S/C13H12N2O3S2/c1-2-18-12(17)8-3-5-9(6-4-8)14-7-10-11(16)15-13(19)20-10/h3-7,16H,2H2,1H3,(H,15,19)/b14-7+
InChIKeyGBKDXLDAHCWFOZ-VGOFMYFVSA-N
XLogP3.44
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-hydroxy-3-methyl-2-oxo-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 135941213
ethyl 4-[(3,4-dihydroxyphenyl)methylideneamino]benzoate
CID 3416784
ethyl 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)methylideneamino]benzoate
CID 137006345
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234
ethyl 4-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzoate
CID 3903802
propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
CID 3979255
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
ethyl 4-[(2-hydroxy-3-iodo-5-methylphenyl)methylideneamino]benzoate
CID 4095582
ethyl 4-[[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzoate
CID 2924714
ethyl 4-[(2-methanehydrazonoylhydrazinyl)methylideneamino]benzoate
CID 57360950
ethyl 4-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]benzoate
CID 1237452
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate (CID 137068988) is ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2sc(=S)[nH]c2O)cc1.
What is the InChIKey of ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate?
The InChIKey is GBKDXLDAHCWFOZ-VGOFMYFVSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c1-2-18-12(17)8-3-5-9(6-4-8)14-7-10-11(16)15-13(19)20-10/h3-7,16H,2H2,1H3,(H,15,19)/b14-7+.
What are the key properties of ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate?
ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate has a molecular weight of 308.38 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-hydroxy-2-sulfanylidene-3H-1,3-thiazol-5-yl)methylideneamino]benzoate is sourced from PubChem (CID 137068988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).