ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

C29H24FNO5S — CID 137022558

IUPACethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCc2ccccc2F)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C29H24FNO5S/c1-3-35-29(34)25-26(32)24(37-28(25)31-27(33)19-14-12-18(2)13-15-19)16-20-8-5-7-11-23(20)36-17-21-9-4-6-10-22(21)30/h4-16,32H,3,17H2,1-2H3/b24-16-,31-28-
InChIKeyVYSMUGWONYLDEP-HOKSGAHSSA-N
MW517.58 g/mol
LogP6.41
Rot. Bonds7

About ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137022558) has the molecular formula C29H24FNO5S and a molecular weight of 517.58 g/mol. Its IUPAC name is ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137022558
Molecular FormulaC29H24FNO5S
Molecular Weight517.58 g/mol
Exact Mass517.14
IUPAC Nameethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccccc2OCc2ccccc2F)S/C1=N\C(=O)c1ccc(C)cc1
InChIInChI=1S/C29H24FNO5S/c1-3-35-29(34)25-26(32)24(37-28(25)31-27(33)19-14-12-18(2)13-15-19)16-20-8-5-7-11-23(20)36-17-21-9-4-6-10-22(21)30/h4-16,32H,3,17H2,1-2H3/b24-16-,31-28-
InChIKeyVYSMUGWONYLDEP-HOKSGAHSSA-N
XLogP6.41
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 137022558) is ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccccc2OCc2ccccc2F)S/C1=N\C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is VYSMUGWONYLDEP-HOKSGAHSSA-N. The full InChI is InChI=1S/C29H24FNO5S/c1-3-35-29(34)25-26(32)24(37-28(25)31-27(33)19-14-12-18(2)13-15-19)16-20-8-5-7-11-23(20)36-17-21-9-4-6-10-22(21)30/h4-16,32H,3,17H2,1-2H3/b24-16-,31-28-.
What are the key properties of ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 517.58 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137022558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).