ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

C24H21NO4S — CID 135465287

IUPACethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=CC=Cc2ccccc2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21NO4S/c1-3-29-24(28)20-21(26)19(11-7-10-17-8-5-4-6-9-17)30-23(20)25-22(27)18-14-12-16(2)13-15-18/h4-15,26H,3H2,1-2H3/b10-7?,19-11?,25-23-
InChIKeyKJCNRNGOILBDNT-SFJVUDQYSA-N
MW419.50 g/mol
LogP5.25
Rot. Bonds5

About ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 135465287) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID135465287
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Nameethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=CC=Cc2ccccc2)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C24H21NO4S/c1-3-29-24(28)20-21(26)19(11-7-10-17-8-5-4-6-9-17)30-23(20)25-22(27)18-14-12-16(2)13-15-18/h4-15,26H,3H2,1-2H3/b10-7?,19-11?,25-23-
InChIKeyKJCNRNGOILBDNT-SFJVUDQYSA-N
XLogP5.25
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-4-hydroxy-5-[(E)-3-phenylprop-2-enylidene]-2-propanoyliminothiophene-3-carboxylate
CID 137086108
ethyl (5Z)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022856
ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate
CID 137022679
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170816
ethyl 4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135547760
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022975
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951
ethyl 5-benzylidene-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135491640
2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 137022879
ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 137022703
ethyl (5Z)-2-benzoylimino-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170522
ethyl (5Z)-2-benzoylimino-4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 137137830

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 135465287) is ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)C(=CC=Cc2ccccc2)S/C1=N\C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is KJCNRNGOILBDNT-SFJVUDQYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-3-29-24(28)20-21(26)19(11-7-10-17-8-5-4-6-9-17)30-23(20)25-22(27)18-14-12-16(2)13-15-18/h4-15,26H,3H2,1-2H3/b10-7?,19-11?,25-23-.
What are the key properties of ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 419.50 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 135465287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).