ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate

C26H21NO4S — CID 137022679

IUPACethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cccc3ccccc23)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H21NO4S/c1-3-31-26(30)22-23(28)21(15-19-9-6-8-17-7-4-5-10-20(17)19)32-25(22)27-24(29)18-13-11-16(2)12-14-18/h4-15,28H,3H2,1-2H3/b21-15-,27-25-
InChIKeyWZIHAGSSURUOPF-USZFSVTMSA-N
MW443.52 g/mol
LogP5.85
Rot. Bonds4

About ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate (PubChem CID 137022679) has the molecular formula C26H21NO4S and a molecular weight of 443.52 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate
PubChem CID137022679
Molecular FormulaC26H21NO4S
Molecular Weight443.52 g/mol
Exact Mass443.12
IUPAC Nameethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cccc3ccccc23)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C26H21NO4S/c1-3-31-26(30)22-23(28)21(15-19-9-6-8-17-7-4-5-10-20(17)19)32-25(22)27-24(29)18-13-11-16(2)12-14-18/h4-15,28H,3H2,1-2H3/b21-15-,27-25-
InChIKeyWZIHAGSSURUOPF-USZFSVTMSA-N
XLogP5.85
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.85
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)-5-[(2-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022856
ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 137022703
ethyl (5Z)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137023004
ethyl 5-cinnamylidene-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135465287
ethyl (5Z)-5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022554
ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022975
ethyl (5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137023031
ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135675090
ethyl (5Z)-2-benzoylimino-5-[[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170951
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022947
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170816
ethyl 2-benzoylimino-5-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135496725

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate (CID 137022679) is ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cccc3ccccc23)S/C1=N\C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate?
The InChIKey is WZIHAGSSURUOPF-USZFSVTMSA-N. The full InChI is InChI=1S/C26H21NO4S/c1-3-31-26(30)22-23(28)21(15-19-9-6-8-17-7-4-5-10-20(17)19)32-25(22)27-24(29)18-13-11-16(2)12-14-18/h4-15,28H,3H2,1-2H3/b21-15-,27-25-.
What are the key properties of ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate has a molecular weight of 443.52 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-2-(4-methylbenzoyl)imino-5-(naphthalen-1-ylmethylidene)thiophene-3-carboxylate is sourced from PubChem (CID 137022679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).