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

C29H26FNO5S — CID 137121165

IUPACethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OCC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C29H26FNO5S/c1-3-34-24-16-19(13-14-23(24)36-18-20-9-8-10-21(30)15-20)17-25-27(32)26(29(33)35-4-2)28(37-25)31-22-11-6-5-7-12-22/h5-17,32H,3-4,18H2,1-2H3/b25-17-,31-28-
InChIKeyZYYDCOVOZLHRRA-VHJVTWIDSA-N
MW519.59 g/mol
LogP7.00
Rot. Bonds9

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

ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137121165) has the molecular formula C29H26FNO5S and a molecular weight of 519.59 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID137121165
Molecular FormulaC29H26FNO5S
Molecular Weight519.59 g/mol
Exact Mass519.15
IUPAC Nameethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OCC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C29H26FNO5S/c1-3-34-24-16-19(13-14-23(24)36-18-20-9-8-10-21(30)15-20)17-25-27(32)26(29(33)35-4-2)28(37-25)31-22-11-6-5-7-12-22/h5-17,32H,3-4,18H2,1-2H3/b25-17-,31-28-
InChIKeyZYYDCOVOZLHRRA-VHJVTWIDSA-N
XLogP7.00
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(3-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940351
2-[2-ethoxy-4-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135537415
ethyl (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022619
ethyl (5Z)-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-(4-methylphenyl)iminothiophene-3-carboxylate
CID 135494715
ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135432508
ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137022567
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940127
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170507
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120730
ethyl (5Z)-5-[[3-chloro-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121053
ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135708670
ethyl (5Z)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121027

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137121165) is ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OCC)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is ZYYDCOVOZLHRRA-VHJVTWIDSA-N. The full InChI is InChI=1S/C29H26FNO5S/c1-3-34-24-16-19(13-14-23(24)36-18-20-9-8-10-21(30)15-20)17-25-27(32)26(29(33)35-4-2)28(37-25)31-22-11-6-5-7-12-22/h5-17,32H,3-4,18H2,1-2H3/b25-17-,31-28-.
What are the key properties of ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 519.59 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137121165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).