ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate

C23H23NO7S — CID 135425052

IUPACethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C23H23NO7S/c1-5-31-23(27)19-21(26)18(12-13-10-16(29-3)20(25)17(11-13)30-4)32-22(19)24-14-6-8-15(28-2)9-7-14/h6-12,25-26H,5H2,1-4H3/b18-12-,24-22-
InChIKeyQIQQMIQAJZYDSD-MBRGSNNOSA-N
MW457.50 g/mol
LogP4.61
Rot. Bonds7

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

ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (PubChem CID 135425052) has the molecular formula C23H23NO7S and a molecular weight of 457.50 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
PubChem CID135425052
Molecular FormulaC23H23NO7S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Nameethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C23H23NO7S/c1-5-31-23(27)19-21(26)18(12-13-10-16(29-3)20(25)17(11-13)30-4)32-22(19)24-14-6-8-15(28-2)9-7-14/h6-12,25-26H,5H2,1-4H3/b18-12-,24-22-
InChIKeyQIQQMIQAJZYDSD-MBRGSNNOSA-N
XLogP4.61
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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
(2Z,5Z)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-((4-hydroxyphenyl)imino)thiazolidin-4-one
CID 135541115
{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
(5E)-2-(4-hydroxyanilino)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 135460451
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 2-anilino-5-(3-hydroxy-4-methoxybenzylidene)-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135447313

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate (CID 135425052) is ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
The InChIKey is QIQQMIQAJZYDSD-MBRGSNNOSA-N. The full InChI is InChI=1S/C23H23NO7S/c1-5-31-23(27)19-21(26)18(12-13-10-16(29-3)20(25)17(11-13)30-4)32-22(19)24-14-6-8-15(28-2)9-7-14/h6-12,25-26H,5H2,1-4H3/b18-12-,24-22-.
What are the key properties of ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate has a molecular weight of 457.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135425052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).