ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate

C27H23N3O6S — CID 137171103

IUPACethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C27H23N3O6S/c1-4-36-27(33)23-24(31)22(37-26(23)28-25(32)18-8-6-5-7-9-18)15-19-14-16(2)29(17(19)3)20-10-12-21(13-11-20)30(34)35/h5-15,31H,4H2,1-3H3/b22-15-,28-26-
InChIKeyPMROUJCVZGTSFE-RSHXCZGASA-N
MW517.56 g/mol
LogP5.70
Rot. Bonds6

About ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137171103) has the molecular formula C27H23N3O6S and a molecular weight of 517.56 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID137171103
Molecular FormulaC27H23N3O6S
Molecular Weight517.56 g/mol
Exact Mass517.13
IUPAC Nameethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S/C1=N\C(=O)c1ccccc1
InChIInChI=1S/C27H23N3O6S/c1-4-36-27(33)23-24(31)22(37-26(23)28-25(32)18-8-6-5-7-9-18)15-19-14-16(2)29(17(19)3)20-10-12-21(13-11-20)30(34)35/h5-15,31H,4H2,1-3H3/b22-15-,28-26-
InChIKeyPMROUJCVZGTSFE-RSHXCZGASA-N
XLogP5.70
TPSA124.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-propanoyliminothiophene-3-carboxylate
CID 137085790
ethyl (5E)-2-benzoylimino-4-hydroxy-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
CID 135748897
ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135464812
ethyl (5Z)-5-[[2,5-dimethyl-1-(3-nitro-4-piperidin-1-ylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137131126
ethyl (5E)-2-benzoylimino-5-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 136715530
ethyl (5Z)-2-butanoylimino-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027220
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170816
ethyl (5E)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135708665
ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137137964
ethyl (5Z)-5-[[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135458249
ethyl 5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135507147
ethyl (5Z)-4-hydroxy-5-[[1-[4-(4-methoxyphenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 137130860

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137171103) is ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3)c2C)S/C1=N\C(=O)c1ccccc1.
What is the InChIKey of ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is PMROUJCVZGTSFE-RSHXCZGASA-N. The full InChI is InChI=1S/C27H23N3O6S/c1-4-36-27(33)23-24(31)22(37-26(23)28-25(32)18-8-6-5-7-9-18)15-19-14-16(2)29(17(19)3)20-10-12-21(13-11-20)30(34)35/h5-15,31H,4H2,1-3H3/b22-15-,28-26-.
What are the key properties of ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 517.56 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-benzoylimino-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137171103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).