ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

C29H24ClNO5S — CID 137023004

IUPACethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C29H24ClNO5S/c1-3-35-29(34)25-26(32)24(37-28(25)31-27(33)20-12-8-18(2)9-13-20)16-21-6-4-5-7-23(21)36-17-19-10-14-22(30)15-11-19/h4-16,32H,3,17H2,1-2H3/b24-16-,31-28-
InChIKeyXVPUCQUEBFKDOL-HOKSGAHSSA-N
MW534.03 g/mol
LogP6.93
Rot. Bonds7

About ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137023004) has the molecular formula C29H24ClNO5S and a molecular weight of 534.03 g/mol. Its IUPAC name is ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137023004
Molecular FormulaC29H24ClNO5S
Molecular Weight534.03 g/mol
Exact Mass533.11
IUPAC Nameethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C29H24ClNO5S/c1-3-35-29(34)25-26(32)24(37-28(25)31-27(33)20-12-8-18(2)9-13-20)16-21-6-4-5-7-23(21)36-17-19-10-14-22(30)15-11-19/h4-16,32H,3,17H2,1-2H3/b24-16-,31-28-
InChIKeyXVPUCQUEBFKDOL-HOKSGAHSSA-N
XLogP6.93
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.03
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022856
ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135781851
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135521194
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137121292
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022947
ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 135628170
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951
ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate
CID 137022679
ethyl (5Z)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022788
ethyl (5Z)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137121298
ethyl (5E)-2-benzoylimino-5-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135781858
4-[[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137022985

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 137023004) is ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is XVPUCQUEBFKDOL-HOKSGAHSSA-N. The full InChI is InChI=1S/C29H24ClNO5S/c1-3-35-29(34)25-26(32)24(37-28(25)31-27(33)20-12-8-18(2)9-13-20)16-21-6-4-5-7-23(21)36-17-19-10-14-22(30)15-11-19/h4-16,32H,3,17H2,1-2H3/b24-16-,31-28-.
What are the key properties of ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 534.03 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137023004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).