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

C23H21NO6S — CID 135494652

IUPAC2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C23H21NO6S/c1-3-29-23(28)20-21(27)18(31-22(20)24-16-10-8-14(2)9-11-16)12-15-6-4-5-7-17(15)30-13-19(25)26/h4-12,27H,3,13H2,1-2H3,(H,25,26)/b18-12-,24-22-
InChIKeyLUECSABSUCHHLI-MBRGSNNOSA-N
MW439.49 g/mol
LogP4.65
Rot. Bonds7

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

2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 135494652) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID135494652
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C23H21NO6S/c1-3-29-23(28)20-21(27)18(31-22(20)24-16-10-8-14(2)9-11-16)12-15-6-4-5-7-17(15)30-13-19(25)26/h4-12,27H,3,13H2,1-2H3,(H,25,26)/b18-12-,24-22-
InChIKeyLUECSABSUCHHLI-MBRGSNNOSA-N
XLogP4.65
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.65
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-[2-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135517734
2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135498096
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135521194
ethyl (5Z)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135494715
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135451751
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120970
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid (CID 135494652) is 2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of 2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is LUECSABSUCHHLI-MBRGSNNOSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-3-29-23(28)20-21(27)18(31-22(20)24-16-10-8-14(2)9-11-16)12-15-6-4-5-7-17(15)30-13-19(25)26/h4-12,27H,3,13H2,1-2H3,(H,25,26)/b18-12-,24-22-.
What are the key properties of 2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid?
2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 439.49 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135494652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).