2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C25H25NO8S — CID 135401473

IUPAC2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C25H25NO8S/c1-4-32-17-9-7-16(8-10-17)26-24-22(25(30)33-5-2)23(29)20(35-24)13-15-6-11-18(19(12-15)31-3)34-14-21(27)28/h6-13,29H,4-5,14H2,1-3H3,(H,27,28)/b20-13-,26-24-
InChIKeyZFYIEGBEUAHPQJ-SNBOGDPUSA-N
MW499.54 g/mol
LogP4.75
Rot. Bonds10

About 2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 135401473) has the molecular formula C25H25NO8S and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
PubChem CID135401473
Molecular FormulaC25H25NO8S
Molecular Weight499.54 g/mol
Exact Mass499.13
IUPAC Name2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C25H25NO8S/c1-4-32-17-9-7-16(8-10-17)26-24-22(25(30)33-5-2)23(29)20(35-24)13-15-6-11-18(19(12-15)31-3)34-14-21(27)28/h6-13,29H,4-5,14H2,1-3H3,(H,27,28)/b20-13-,26-24-
InChIKeyZFYIEGBEUAHPQJ-SNBOGDPUSA-N
XLogP4.75
TPSA123.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.75
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

{4-[(4-(ethoxycarbonyl)-5-(4-methoxyanilino)-3-oxo-2(3H)-thienylidene)methyl]-2-methoxyphenoxy}acetic acid
CID 135401472
ethyl (5Z)-2-(4-methoxyanilino)-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135418595
Ethyl (5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-[(4-methoxyphenyl)amino]-4-oxo-4,5-dihydrothiophene-3-carboxylate
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-{(Z)-[4-(ethoxycarbonyl)-5-[(4-methylphenyl)amino]-3-oxothiophen-2(3H)-ylidene]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)-5-(3-hydroxy-4-methoxybenzylidene)-4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate
CID 135447313
Ethyl 2-anilino-5-(4-methoxybenzylidene)-4-oxo-4,5-dihydro-3-thiophenecarboxylate
CID 135411423
ethyl (5Z)-5-(4-hydroxy-3,5-dimethoxybenzylidene)-4-oxo-2-(phenylamino)-4,5-dihydrothiophene-3-carboxylate
CID 135447368

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 135401473) is 2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OC)c2)S/C1=N\c1ccc(OCC)cc1.
What is the InChIKey of 2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
The InChIKey is ZFYIEGBEUAHPQJ-SNBOGDPUSA-N. The full InChI is InChI=1S/C25H25NO8S/c1-4-32-17-9-7-16(8-10-17)26-24-22(25(30)33-5-2)23(29)20(35-24)13-15-6-11-18(19(12-15)31-3)34-14-21(27)28/h6-13,29H,4-5,14H2,1-3H3,(H,27,28)/b20-13-,26-24-.
What are the key properties of 2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid?
2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 499.54 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[4-ethoxycarbonyl-5-(4-ethoxyphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 135401473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).