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

C22H18ClNO6S — CID 135498096

IUPAC2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO6S/c1-2-29-22(28)19-20(27)17(31-21(19)24-15-9-7-14(23)8-10-15)11-13-5-3-4-6-16(13)30-12-18(25)26/h3-11,27H,2,12H2,1H3,(H,25,26)/b17-11-,24-21-
InChIKeyHKYNURTWWQZMJB-NNIDOINMSA-N
MW459.91 g/mol
LogP5.00
Rot. Bonds7

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

2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 135498096) has the molecular formula C22H18ClNO6S and a molecular weight of 459.91 g/mol. Its IUPAC name is 2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
PubChem CID135498096
Molecular FormulaC22H18ClNO6S
Molecular Weight459.91 g/mol
Exact Mass459.05
IUPAC Name2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N\c1ccc(Cl)cc1
InChIInChI=1S/C22H18ClNO6S/c1-2-29-22(28)19-20(27)17(31-21(19)24-15-9-7-14(23)8-10-15)11-13-5-3-4-6-16(13)30-12-18(25)26/h3-11,27H,2,12H2,1H3,(H,25,26)/b17-11-,24-21-
InChIKeyHKYNURTWWQZMJB-NNIDOINMSA-N
XLogP5.00
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.91
LogP ≤ 55.00
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-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135494652
2-[2-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135517734
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135521194
ethyl 5-[(2-chlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135408133
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135451751
ethyl 4-hydroxy-2-(4-methoxyphenyl)imino-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135460041
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135643562
ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135781851
ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
ethyl (5Z)-2-(4-chlorophenyl)imino-5-[[1-[2-(2-fluorophenoxy)ethyl]indol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137131086

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid (CID 135498096) is 2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)C1=C(O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N\c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is HKYNURTWWQZMJB-NNIDOINMSA-N. The full InChI is InChI=1S/C22H18ClNO6S/c1-2-29-22(28)19-20(27)17(31-21(19)24-15-9-7-14(23)8-10-15)11-13-5-3-4-6-16(13)30-12-18(25)26/h3-11,27H,2,12H2,1H3,(H,25,26)/b17-11-,24-21-.
What are the key properties of 2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid?
2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 459.91 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 135498096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).