2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid

C24H23NO7S — CID 135433324

IUPAC2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C24H23NO7S/c1-3-30-18-12-15(10-11-17(18)32-14-20(26)27)13-19-22(28)21(24(29)31-4-2)23(33-19)25-16-8-6-5-7-9-16/h5-13,28H,3-4,14H2,1-2H3,(H,26,27)/b19-13-,25-23-
InChIKeyYUGDQORYMRASGW-UNOWLLLOSA-N
MW469.52 g/mol
LogP4.74
Rot. Bonds9

About 2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid (PubChem CID 135433324) has the molecular formula C24H23NO7S and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid
PubChem CID135433324
Molecular FormulaC24H23NO7S
Molecular Weight469.52 g/mol
Exact Mass469.12
IUPAC Name2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C24H23NO7S/c1-3-30-18-12-15(10-11-17(18)32-14-20(26)27)13-19-22(28)21(24(29)31-4-2)23(33-19)25-16-8-6-5-7-9-16/h5-13,28H,3-4,14H2,1-2H3,(H,26,27)/b19-13-,25-23-
InChIKeyYUGDQORYMRASGW-UNOWLLLOSA-N
XLogP4.74
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
{4-[2-(4-Ethyl-phenylimino)-4-oxo-thiazolidin-5-ylidenemethyl]-2-methoxy-phenoxy}-acetic acid
CID 135547302
{2-Ethoxy-4-[2-(4-ethyl-phenylimino)-4-oxo-thiazolidin-5-ylidenemethyl]-phenoxy}-acetic acid
CID 135547306
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid (CID 135433324) is 2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\c1ccccc1.
What is the InChIKey of 2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid?
The InChIKey is YUGDQORYMRASGW-UNOWLLLOSA-N. The full InChI is InChI=1S/C24H23NO7S/c1-3-30-18-12-15(10-11-17(18)32-14-20(26)27)13-19-22(28)21(24(29)31-4-2)23(33-19)25-16-8-6-5-7-9-16/h5-13,28H,3-4,14H2,1-2H3,(H,26,27)/b19-13-,25-23-.
What are the key properties of 2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid?
2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid has a molecular weight of 469.52 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 135433324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).