ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate

C26H20ClNO4S — CID 135643502

IUPACethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc(Oc3ccccc3)c2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C26H20ClNO4S/c1-2-31-26(30)23-24(29)22(33-25(23)28-19-10-7-9-18(27)16-19)15-17-8-6-13-21(14-17)32-20-11-4-3-5-12-20/h3-16,29H,2H2,1H3/b22-15+,28-25-
InChIKeyHCYFKQYNFXRHMX-RLRMVDLFSA-N
MW477.97 g/mol
LogP7.33
Rot. Bonds6

About ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate

ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135643502) has the molecular formula C26H20ClNO4S and a molecular weight of 477.97 g/mol. Its IUPAC name is ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135643502
Molecular FormulaC26H20ClNO4S
Molecular Weight477.97 g/mol
Exact Mass477.08
IUPAC Nameethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cccc(Oc3ccccc3)c2)S/C1=N\c1cccc(Cl)c1
InChIInChI=1S/C26H20ClNO4S/c1-2-31-26(30)23-24(29)22(33-25(23)28-19-10-7-9-18(27)16-19)15-17-8-6-13-21(14-17)32-20-11-4-3-5-12-20/h3-16,29H,2H2,1H3/b22-15+,28-25-
InChIKeyHCYFKQYNFXRHMX-RLRMVDLFSA-N
XLogP7.33
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate with MolForge

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Related Compounds

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-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478950
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135478951
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 (5Z)-5-[(4-fluoro-3-phenoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135447353
ethyl (5Z)-2-(4-chlorophenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 135500827
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-5-[(3-bromophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438926
ethyl 2-(3-chlorophenyl)imino-4-hydroxy-5-[(2-hydroxy-5-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136162
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
ethyl (5E)-4-hydroxy-2-(4-methoxyphenyl)imino-5-[(3-phenylmethoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135447652

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate (CID 135643502) is ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cccc(Oc3ccccc3)c2)S/C1=N\c1cccc(Cl)c1.
What is the InChIKey of ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is HCYFKQYNFXRHMX-RLRMVDLFSA-N. The full InChI is InChI=1S/C26H20ClNO4S/c1-2-31-26(30)23-24(29)22(33-25(23)28-19-10-7-9-18(27)16-19)15-17-8-6-13-21(14-17)32-20-11-4-3-5-12-20/h3-16,29H,2H2,1H3/b22-15+,28-25-.
What are the key properties of ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate?
ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 477.97 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(3-phenoxyphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135643502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).