ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate

C29H27NO4S — CID 135521194

IUPACethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccccc2OCc2ccc(C)cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C29H27NO4S/c1-4-33-29(32)26-27(31)25(35-28(26)30-23-15-11-20(3)12-16-23)17-22-7-5-6-8-24(22)34-18-21-13-9-19(2)10-14-21/h5-17,31H,4,18H2,1-3H3/b25-17?,30-28-
InChIKeyBZUMPKCKVCLADA-WHWJCEGFSA-N
MW485.61 g/mol
LogP7.08
Rot. Bonds7

About ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate

ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate (PubChem CID 135521194) has the molecular formula C29H27NO4S and a molecular weight of 485.61 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
PubChem CID135521194
Molecular FormulaC29H27NO4S
Molecular Weight485.61 g/mol
Exact Mass485.17
IUPAC Nameethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2ccccc2OCc2ccc(C)cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C29H27NO4S/c1-4-33-29(32)26-27(31)25(35-28(26)30-23-15-11-20(3)12-16-23)17-22-7-5-6-8-24(22)34-18-21-13-9-19(2)10-14-21/h5-17,31H,4,18H2,1-3H3/b25-17?,30-28-
InChIKeyBZUMPKCKVCLADA-WHWJCEGFSA-N
XLogP7.08
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 57.08
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

2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135494652
ethyl (5Z)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135494715
ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120970
2-[2-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135517734
ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137023004
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
2-[2-[(Z)-[5-(4-chlorophenyl)imino-4-ethoxycarbonyl-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135498096
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
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 (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135781851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate (CID 135521194) is ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2ccccc2OCc2ccc(C)cc2)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate?
The InChIKey is BZUMPKCKVCLADA-WHWJCEGFSA-N. The full InChI is InChI=1S/C29H27NO4S/c1-4-33-29(32)26-27(31)25(35-28(26)30-23-15-11-20(3)12-16-23)17-22-7-5-6-8-24(22)34-18-21-13-9-19(2)10-14-21/h5-17,31H,4,18H2,1-3H3/b25-17?,30-28-.
What are the key properties of ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate?
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate has a molecular weight of 485.61 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135521194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).