ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

C21H19NO5S — CID 135447313

IUPACethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OC)c(O)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19NO5S/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,23-24H,3H2,1-2H3/b17-12-,22-20-
InChIKeyALKUMZSSQQMVKZ-RDTAYAABSA-N
MW397.45 g/mol
LogP4.59
Rot. Bonds5

About ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (PubChem CID 135447313) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
PubChem CID135447313
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Nameethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OC)c(O)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19NO5S/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,23-24H,3H2,1-2H3/b17-12-,22-20-
InChIKeyALKUMZSSQQMVKZ-RDTAYAABSA-N
XLogP4.59
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-[5-(4-ethoxyanilino)-4-ethoxycarbonyl-3-oxothiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135401473
Ethyl 2-anilino-5-(3-hydroxybenzylidene)-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135418633
{4-[(4-(ethoxycarbonyl)-5-(4-methoxyanilino)-3-oxo-2(3H)-thienylidene)methyl]-2-methoxyphenoxy}acetic acid
CID 135401472
Ethyl 2-[(4-methoxyphenyl)amino]-4-oxo-5-(3,4,5-trimethoxybenzylidene)-4,5-dihydro-3-thiophenecarboxylate
CID 135418595
Ethyl 5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-[(4-methoxyphenyl)amino]-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135425052
2-[4-[(E)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 135801082
Ethyl 2-anilino-5-(4-hydroxy-3-methoxybenzylidene)-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135421458
ethyl (5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 168269300
{2-ethoxy-4-[(4-(ethoxycarbonyl)-5-(4-methoxyanilino)-3-oxo-2(3H)-thienylidene)methyl]phenoxy}acetic acid
CID 135401474
(2-ethoxy-4-{[4-(ethoxycarbonyl)-5-[(4-methylphenyl)amino]-3-oxo-2(3H)-thienylidene]methyl}phenoxy)acetic acid
CID 135433290
(4-{[5-anilino-4-(ethoxycarbonyl)-3-oxo-2(3H)-thienylidene]methyl}-2-ethoxyphenoxy)acetic acid
CID 135433324
ethyl (5Z)-4-hydroxy-5-[(2-hydroxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 168279686

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate (CID 135447313) is ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OC)c(O)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
The InChIKey is ALKUMZSSQQMVKZ-RDTAYAABSA-N. The full InChI is InChI=1S/C21H19NO5S/c1-3-27-21(25)18-19(24)17(12-13-9-10-16(26-2)15(23)11-13)28-20(18)22-14-7-5-4-6-8-14/h4-12,23-24H,3H2,1-2H3/b17-12-,22-20-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate has a molecular weight of 397.45 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 135447313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).