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

C22H21NO3S2 — CID 135675070

IUPACethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(SC)cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C22H21NO3S2/c1-4-26-22(25)19-20(24)18(13-15-7-11-17(27-3)12-8-15)28-21(19)23-16-9-5-14(2)6-10-16/h5-13,24H,4H2,1-3H3/b18-13+,23-21-
InChIKeyDFDMVPXMFPTBEI-CEOOYPSPSA-N
MW411.55 g/mol
LogP5.91
Rot. Bonds5

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

ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135675070) has the molecular formula C22H21NO3S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
PubChem CID135675070
Molecular FormulaC22H21NO3S2
Molecular Weight411.55 g/mol
Exact Mass411.10
IUPAC Nameethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2ccc(SC)cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C22H21NO3S2/c1-4-26-22(25)19-20(24)18(13-15-7-11-17(27-3)12-8-15)28-21(19)23-16-9-5-14(2)6-10-16/h5-13,24H,4H2,1-3H3/b18-13+,23-21-
InChIKeyDFDMVPXMFPTBEI-CEOOYPSPSA-N
XLogP5.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.91
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 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
ethyl (5E)-5-[(3-fluoro-2-hydroxyphenyl)methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135940221
ethyl (5Z)-2-(3-chlorophenyl)imino-4-hydroxy-5-[(4-methylphenyl)methylidene]thiophene-3-carboxylate
CID 135493061
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)thiophene-3-carboxylate
CID 135453561
ethyl 5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135524976
ethyl (5E)-4-hydroxy-5-[(3-hydroxy-4-nitrophenyl)methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 136650218
ethyl 2-(4-chlorophenyl)imino-4-hydroxy-5-[(4-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135420281
ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[[4-[(3-methylphenyl)methoxy]phenyl]methylidene]thiophene-3-carboxylate
CID 135697741
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl 4-hydroxy-2-(4-methylphenyl)imino-5-(thiophen-2-ylmethylidene)thiophene-3-carboxylate
CID 135447285
ethyl 4-hydroxy-5-[(4-hydroxyphenyl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135420250
ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135464977

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate (CID 135675070) is ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2ccc(SC)cc2)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is DFDMVPXMFPTBEI-CEOOYPSPSA-N. The full InChI is InChI=1S/C22H21NO3S2/c1-4-26-22(25)19-20(24)18(13-15-7-11-17(27-3)12-8-15)28-21(19)23-16-9-5-14(2)6-10-16/h5-13,24H,4H2,1-3H3/b18-13+,23-21-.
What are the key properties of ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate?
ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 411.55 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-methylsulfanylphenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135675070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).