ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate

C14H15N3O4S — CID 135841748

IUPACethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(=N/N=C/c2ccc(O)cc2O)n1C
InChIInChI=1S/C14H15N3O4S/c1-3-21-13(20)11-8-22-14(17(11)2)16-15-7-9-4-5-10(18)6-12(9)19/h4-8,18-19H,3H2,1-2H3/b15-7+,16-14?
InChIKeyOEHKQKWBYPTVMV-WSAIDVEFSA-N
MW321.36 g/mol
LogP1.61
Rot. Bonds4

About ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate

ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate (PubChem CID 135841748) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate
PubChem CID135841748
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Nameethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(=N/N=C/c2ccc(O)cc2O)n1C
InChIInChI=1S/C14H15N3O4S/c1-3-21-13(20)11-8-22-14(17(11)2)16-15-7-9-4-5-10(18)6-12(9)19/h4-8,18-19H,3H2,1-2H3/b15-7+,16-14?
InChIKeyOEHKQKWBYPTVMV-WSAIDVEFSA-N
XLogP1.61
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4,5-dimethylthiophene-3-carboxylate
CID 135648554
2-[2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-4-oxo-1,3-thiazolidin-5-yl]acetic acid
CID 135684170
ethyl 4-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]benzoate
CID 135678556
4-(methyliminomethyl)benzene-1,3-diol
CID 136600311
4-[(E)-[4-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]piperazin-1-yl]iminomethyl]benzene-1,3-diol
CID 136795193
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673755
4-[[2-(2,5-dimethylphenyl)imino-4-methyl-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135847498
ethyl 6-methylthieno[2,3-b]pyrrole-5-carboxylate
CID 118913719
ethyl 4-(3-hydroxy-4-methanehydrazonoylphenoxy)butanoate
CID 168529079
2-[(E)-[(4-methyl-3-prop-2-enyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]phenol
CID 135684010
ethyl 4,5-diethyl-1-methylpyrrole-2-carboxylate
CID 19374234
2-[(E)-[(Z)-(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)hydrazinylidene]methyl]-6-propylphenol
CID 137244941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate (CID 135841748) is ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(=N/N=C/c2ccc(O)cc2O)n1C.
What is the InChIKey of ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is OEHKQKWBYPTVMV-WSAIDVEFSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-3-21-13(20)11-8-22-14(17(11)2)16-15-7-9-4-5-10(18)6-12(9)19/h4-8,18-19H,3H2,1-2H3/b15-7+,16-14?.
What are the key properties of ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-(2,4-dihydroxyphenyl)methylidenehydrazinylidene]-3-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135841748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).