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

C29H24ClNO5S — CID 135781851

IUPACethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C29H24ClNO5S/c1-3-35-29(34)25-26(32)24(37-28(25)31-27(33)22-10-6-4-8-18(22)2)16-20-9-5-7-11-23(20)36-17-19-12-14-21(30)15-13-19/h4-16,32H,3,17H2,1-2H3/b24-16+,31-28-
InChIKeyVVBCZLIKYIQKNY-OELMHXBLSA-N
MW534.03 g/mol
LogP6.93
Rot. Bonds7

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

ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 135781851) has the molecular formula C29H24ClNO5S and a molecular weight of 534.03 g/mol. Its IUPAC name is ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID135781851
Molecular FormulaC29H24ClNO5S
Molecular Weight534.03 g/mol
Exact Mass533.11
IUPAC Nameethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C29H24ClNO5S/c1-3-35-29(34)25-26(32)24(37-28(25)31-27(33)22-10-6-4-8-18(22)2)16-20-9-5-7-11-23(20)36-17-19-12-14-21(30)15-13-19/h4-16,32H,3,17H2,1-2H3/b24-16+,31-28-
InChIKeyVVBCZLIKYIQKNY-OELMHXBLSA-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-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137023004
ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170783
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170398
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135521194
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170877
ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135781849
ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170394
2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135498096
ethyl (5E)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(2-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135578246
ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137138001
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170624
ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170625

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (CID 135781851) is ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccccc2OCc2ccc(Cl)cc2)S/C1=N\C(=O)c1ccccc1C.
What is the InChIKey of ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is VVBCZLIKYIQKNY-OELMHXBLSA-N. The full InChI is InChI=1S/C29H24ClNO5S/c1-3-35-29(34)25-26(32)24(37-28(25)31-27(33)22-10-6-4-8-18(22)2)16-20-9-5-7-11-23(20)36-17-19-12-14-21(30)15-13-19/h4-16,32H,3,17H2,1-2H3/b24-16+,31-28-.
What are the key properties of ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-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 (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135781851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).