ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C28H24BrNO4S — CID 137120970

IUPACethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C28H24BrNO4S/c1-3-33-28(32)25-26(31)24(35-27(25)30-22-7-5-4-6-8-22)16-20-15-21(29)13-14-23(20)34-17-19-11-9-18(2)10-12-19/h4-16,31H,3,17H2,1-2H3/b24-16-,30-27-
InChIKeyBHMOXEMPHXOREJ-PUNADZHJSA-N
MW550.47 g/mol
LogP7.53
Rot. Bonds7

About ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137120970) has the molecular formula C28H24BrNO4S and a molecular weight of 550.47 g/mol. Its IUPAC name is ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID137120970
Molecular FormulaC28H24BrNO4S
Molecular Weight550.47 g/mol
Exact Mass549.06
IUPAC Nameethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)S/C1=N\c1ccccc1
InChIInChI=1S/C28H24BrNO4S/c1-3-33-28(32)25-26(31)24(35-27(25)30-22-7-5-4-6-8-22)16-20-15-21(29)13-14-23(20)34-17-19-11-9-18(2)10-12-19/h4-16,31H,3,17H2,1-2H3/b24-16-,30-27-
InChIKeyBHMOXEMPHXOREJ-PUNADZHJSA-N
XLogP7.53
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 57.53
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 4-hydroxy-2-(4-methylphenyl)imino-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135521194
ethyl (5Z)-5-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137086142
ethyl (5Z)-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121159
ethyl (5E)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-tert-butylbenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 135628170
ethyl 4-hydroxy-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 171136320
ethyl (5Z)-5-[[2-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121238
ethyl (5Z)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135494715
2-[2-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylphenyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135494652
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438926
2-[2-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135517734
ethyl (5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137027222

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137120970) is ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is BHMOXEMPHXOREJ-PUNADZHJSA-N. The full InChI is InChI=1S/C28H24BrNO4S/c1-3-33-28(32)25-26(31)24(35-27(25)30-22-7-5-4-6-8-22)16-20-15-21(29)13-14-23(20)34-17-19-11-9-18(2)10-12-19/h4-16,31H,3,17H2,1-2H3/b24-16-,30-27-.
What are the key properties of ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 550.47 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137120970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).