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

C21H18N2O5S — CID 135492264

IUPACethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C21H18N2O5S/c1-3-28-21(25)18-19(24)17(12-14-6-10-16(11-7-14)23(26)27)29-20(18)22-15-8-4-13(2)5-9-15/h4-12,24H,3H2,1-2H3/b17-12-,22-20-
InChIKeyHUEOZBAJZJRLMU-RDTAYAABSA-N
MW410.45 g/mol
LogP5.10
Rot. Bonds5

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

ethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate (PubChem CID 135492264) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is ethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate
PubChem CID135492264
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Nameethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C)cc1
InChIInChI=1S/C21H18N2O5S/c1-3-28-21(25)18-19(24)17(12-14-6-10-16(11-7-14)23(26)27)29-20(18)22-15-8-4-13(2)5-9-15/h4-12,24H,3H2,1-2H3/b17-12-,22-20-
InChIKeyHUEOZBAJZJRLMU-RDTAYAABSA-N
XLogP5.10
TPSA102.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate (CID 135492264) is ethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C)cc1.
What is the InChIKey of ethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate?
The InChIKey is HUEOZBAJZJRLMU-RDTAYAABSA-N. The full InChI is InChI=1S/C21H18N2O5S/c1-3-28-21(25)18-19(24)17(12-14-6-10-16(11-7-14)23(26)27)29-20(18)22-15-8-4-13(2)5-9-15/h4-12,24H,3H2,1-2H3/b17-12-,22-20-.
What are the key properties of ethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate?
ethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate has a molecular weight of 410.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-4-hydroxy-2-(4-methylphenyl)imino-5-[(4-nitrophenyl)methylidene]thiophene-3-carboxylate is sourced from PubChem (CID 135492264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).