ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate

C25H24FNO4S — CID 135544674

IUPACethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(F)cc2)S/C1=N\C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H24FNO4S/c1-5-31-24(30)20-21(28)19(14-15-6-12-18(26)13-7-15)32-23(20)27-22(29)16-8-10-17(11-9-16)25(2,3)4/h6-14,28H,5H2,1-4H3/b19-14-,27-23-
InChIKeyCARSEYDLMILSKN-XHDLJJFRSA-N
MW453.54 g/mol
LogP5.82
Rot. Bonds4

About ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 135544674) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate
PubChem CID135544674
Molecular FormulaC25H24FNO4S
Molecular Weight453.54 g/mol
Exact Mass453.14
IUPAC Nameethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(F)cc2)S/C1=N\C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H24FNO4S/c1-5-31-24(30)20-21(28)19(14-15-6-12-18(26)13-7-15)32-23(20)27-22(29)16-8-10-17(11-9-16)25(2,3)4/h6-14,28H,5H2,1-4H3/b19-14-,27-23-
InChIKeyCARSEYDLMILSKN-XHDLJJFRSA-N
XLogP5.82
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate (CID 135544674) is ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(F)cc2)S/C1=N\C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
The InChIKey is CARSEYDLMILSKN-XHDLJJFRSA-N. The full InChI is InChI=1S/C25H24FNO4S/c1-5-31-24(30)20-21(28)19(14-15-6-12-18(26)13-7-15)32-23(20)27-22(29)16-8-10-17(11-9-16)25(2,3)4/h6-14,28H,5H2,1-4H3/b19-14-,27-23-.
What are the key properties of ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[(4-fluorophenyl)methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135544674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).