ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate

C22H19NO6S — CID 137137830

IUPACethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C22H19NO6S/c1-3-29-22(27)18-19(25)17(12-13-9-10-15(24)16(11-13)28-2)30-21(18)23-20(26)14-7-5-4-6-8-14/h4-12,24-25H,3H2,1-2H3/b17-12-,23-21-
InChIKeySZYONELPVTWFCD-FTONFVTGSA-N
MW425.46 g/mol
LogP4.10
Rot. Bonds5

About ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate

ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 137137830) has the molecular formula C22H19NO6S and a molecular weight of 425.46 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID137137830
Molecular FormulaC22H19NO6S
Molecular Weight425.46 g/mol
Exact Mass425.09
IUPAC Nameethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C22H19NO6S/c1-3-29-22(27)18-19(25)17(12-13-9-10-15(24)16(11-13)28-2)30-21(18)23-20(26)14-7-5-4-6-8-14/h4-12,24-25H,3H2,1-2H3/b17-12-,23-21-
InChIKeySZYONELPVTWFCD-FTONFVTGSA-N
XLogP4.10
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135547760
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541
ethyl (5Z)-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137085565
ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 136715530
ethyl 2-(4-tert-butylbenzoyl)imino-4-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135432400
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170816
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170775
ethyl (5Z)-2-benzoylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135402601
ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135496573
ethyl (5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171021
ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022736

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate (CID 137137830) is ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N\C(=O)c1ccccc1.
What is the InChIKey of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is SZYONELPVTWFCD-FTONFVTGSA-N. The full InChI is InChI=1S/C22H19NO6S/c1-3-29-22(27)18-19(25)17(12-13-9-10-15(24)16(11-13)28-2)30-21(18)23-20(26)14-7-5-4-6-8-14/h4-12,24-25H,3H2,1-2H3/b17-12-,23-21-.
What are the key properties of ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 137137830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).