ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate

C26H20N2O7S — CID 137170817

IUPACethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C26H20N2O7S/c1-3-34-26(31)22-23(29)21(36-25(22)27-24(30)19-7-5-4-6-15(19)2)14-18-12-13-20(35-18)16-8-10-17(11-9-16)28(32)33/h4-14,29H,3H2,1-2H3/b21-14-,27-25-
InChIKeyQVDIKJQVYNDIPV-UUNHGKJBSA-N
MW504.52 g/mol
LogP5.87
Rot. Bonds6

About ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate

ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate (PubChem CID 137170817) has the molecular formula C26H20N2O7S and a molecular weight of 504.52 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
PubChem CID137170817
Molecular FormulaC26H20N2O7S
Molecular Weight504.52 g/mol
Exact Mass504.10
IUPAC Nameethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C26H20N2O7S/c1-3-34-26(31)22-23(29)21(36-25(22)27-24(30)19-7-5-4-6-15(19)2)14-18-12-13-20(35-18)16-8-10-17(11-9-16)28(32)33/h4-14,29H,3H2,1-2H3/b21-14-,27-25-
InChIKeyQVDIKJQVYNDIPV-UUNHGKJBSA-N
XLogP5.87
TPSA132.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (5E)-2-benzoylimino-4-hydroxy-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
CID 135748897
ethyl (5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170457
ethyl (5Z)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135436922
ethyl (5E)-4-hydroxy-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 135675086
ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137137964
ethyl 4-hydroxy-5-[(5-methylfuran-2-yl)methylidene]-2-(4-nitrophenyl)iminothiophene-3-carboxylate
CID 135447166
ethyl (5Z)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120808
2-chloro-5-[5-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 137120534
ethyl (5Z)-2-butanoylimino-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137027341
ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137138001
ethyl (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170394
ethyl (5Z)-5-[[5-(4-bromo-3-methylphenyl)furan-2-yl]methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 137130997

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate (CID 137170817) is ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\C(=O)c1ccccc1C.
What is the InChIKey of ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate?
The InChIKey is QVDIKJQVYNDIPV-UUNHGKJBSA-N. The full InChI is InChI=1S/C26H20N2O7S/c1-3-34-26(31)22-23(29)21(36-25(22)27-24(30)19-7-5-4-6-15(19)2)14-18-12-13-20(35-18)16-8-10-17(11-9-16)28(32)33/h4-14,29H,3H2,1-2H3/b21-14-,27-25-.
What are the key properties of ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate has a molecular weight of 504.52 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 137170817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).