ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate

C20H15Cl2NO4S — CID 135456928

IUPACethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H15Cl2NO4S/c1-2-27-20(26)17-18(25)16(9-11-4-3-5-13(24)8-11)28-19(17)23-15-7-6-12(21)10-14(15)22/h3-10,24-25H,2H2,1H3/b16-9?,23-19-
InChIKeyWJUIBQQATDASRV-VPQRZLDWSA-N
MW436.32 g/mol
LogP5.89
Rot. Bonds4

About ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate

ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135456928) has the molecular formula C20H15Cl2NO4S and a molecular weight of 436.32 g/mol. Its IUPAC name is ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135456928
Molecular FormulaC20H15Cl2NO4S
Molecular Weight436.32 g/mol
Exact Mass435.01
IUPAC Nameethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H15Cl2NO4S/c1-2-27-20(26)17-18(25)16(9-11-4-3-5-13(24)8-11)28-19(17)23-15-7-6-12(21)10-14(15)22/h3-10,24-25H,2H2,1H3/b16-9?,23-19-
InChIKeyWJUIBQQATDASRV-VPQRZLDWSA-N
XLogP5.89
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.32
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135643561
ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135530385
ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827
ethyl 2-(2-fluorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136098
ethyl 2-(2-chlorophenyl)imino-4-hydroxy-5-[(4-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136294
ethyl 5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135465330
ethyl (5Z)-5-[(3-chlorophenyl)methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135470640
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135643502
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121029

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate (CID 135456928) is ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=Cc2cccc(O)c2)S/C1=N\c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is WJUIBQQATDASRV-VPQRZLDWSA-N. The full InChI is InChI=1S/C20H15Cl2NO4S/c1-2-27-20(26)17-18(25)16(9-11-4-3-5-13(24)8-11)28-19(17)23-15-7-6-12(21)10-14(15)22/h3-10,24-25H,2H2,1H3/b16-9?,23-19-.
What are the key properties of ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 436.32 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4-dichlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135456928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).