ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

C24H22N2O8S — CID 137137964

IUPACethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc([N+](=O)[O-])cc(OCC)c2O)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C24H22N2O8S/c1-4-33-17-12-15(26(31)32)10-14(20(17)27)11-18-21(28)19(24(30)34-5-2)23(35-18)25-22(29)16-9-7-6-8-13(16)3/h6-12,27-28H,4-5H2,1-3H3/b18-11-,25-23-
InChIKeySFAUNTQJXUHGRW-FMFHXUAGSA-N
MW498.51 g/mol
LogP4.71
Rot. Bonds7

About ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137137964) has the molecular formula C24H22N2O8S and a molecular weight of 498.51 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137137964
Molecular FormulaC24H22N2O8S
Molecular Weight498.51 g/mol
Exact Mass498.11
IUPAC Nameethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc([N+](=O)[O-])cc(OCC)c2O)S/C1=N\C(=O)c1ccccc1C
InChIInChI=1S/C24H22N2O8S/c1-4-33-17-12-15(26(31)32)10-14(20(17)27)11-18-21(28)19(24(30)34-5-2)23(35-18)25-22(29)16-9-7-6-8-13(16)3/h6-12,27-28H,4-5H2,1-3H3/b18-11-,25-23-
InChIKeySFAUNTQJXUHGRW-FMFHXUAGSA-N
XLogP4.71
TPSA148.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (5Z)-5-[(2,4-diethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170394
ethyl (5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171021
ethyl (5Z)-4-hydroxy-2-(2-methylbenzoyl)imino-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]thiophene-3-carboxylate
CID 137170817
ethyl (5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137138001
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170511
ethyl (5Z)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170551
ethyl (5Z)-4-hydroxy-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170398
ethyl (5E)-5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135781851
ethyl 4-hydroxy-5-[(4-methoxy-3-methylphenyl)methylidene]-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 135496573
ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170366
ethyl (5Z)-5-[[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137171105
ethyl (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170660

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate (CID 137137964) is ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc([N+](=O)[O-])cc(OCC)c2O)S/C1=N\C(=O)c1ccccc1C.
What is the InChIKey of ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is SFAUNTQJXUHGRW-FMFHXUAGSA-N. The full InChI is InChI=1S/C24H22N2O8S/c1-4-33-17-12-15(26(31)32)10-14(20(17)27)11-18-21(28)19(24(30)34-5-2)23(35-18)25-22(29)16-9-7-6-8-13(16)3/h6-12,27-28H,4-5H2,1-3H3/b18-11-,25-23-.
What are the key properties of ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 498.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137137964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).