methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate

C21H19NO4S — CID 135940091

IUPACmethyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOc1ccc(/N=C2\S/C(=C/c3ccccc3)C(O)=C2C(=O)OC)cc1
InChIInChI=1S/C21H19NO4S/c1-3-26-16-11-9-15(10-12-16)22-20-18(21(24)25-2)19(23)17(27-20)13-14-7-5-4-6-8-14/h4-13,23H,3H2,1-2H3/b17-13+,22-20-
InChIKeySDRBSMZJZDFQEA-CWOOXZEWSA-N
MW381.45 g/mol
LogP4.89
Rot. Bonds5

About methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate

methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 135940091) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID135940091
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Namemethyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOc1ccc(/N=C2\S/C(=C/c3ccccc3)C(O)=C2C(=O)OC)cc1
InChIInChI=1S/C21H19NO4S/c1-3-26-16-11-9-15(10-12-16)22-20-18(21(24)25-2)19(23)17(27-20)13-14-7-5-4-6-8-14/h4-13,23H,3H2,1-2H3/b17-13+,22-20-
InChIKeySDRBSMZJZDFQEA-CWOOXZEWSA-N
XLogP4.89
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.89
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 (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
methyl 4-hydroxy-5-[(4-methoxyphenyl)methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135533511
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 136682667
methyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135495021
methyl (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135446203
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135432508
ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135464977
ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135524976
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940428
ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121027

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (CID 135940091) is methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is CCOc1ccc(/N=C2\S/C(=C/c3ccccc3)C(O)=C2C(=O)OC)cc1.
What is the InChIKey of methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is SDRBSMZJZDFQEA-CWOOXZEWSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-3-26-16-11-9-15(10-12-16)22-20-18(21(24)25-2)19(23)17(27-20)13-14-7-5-4-6-8-14/h4-13,23H,3H2,1-2H3/b17-13+,22-20-.
What are the key properties of methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-benzylidene-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135940091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).