methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C24H23NO7S — CID 146160793

IUPACmethyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)C(C(=O)OC)=C2O)cc1OC
InChIInChI=1S/C24H23NO7S/c1-4-31-20(26)14-32-17-11-10-15(12-18(17)29-2)13-19-22(27)21(24(28)30-3)23(33-19)25-16-8-6-5-7-9-16/h5-13,27H,4,14H2,1-3H3/b19-13-,25-23-
InChIKeyKKJJJOOLUTVWNC-UNOWLLLOSA-N
MW469.52 g/mol
LogP4.44
Rot. Bonds8

About methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 146160793) has the molecular formula C24H23NO7S and a molecular weight of 469.52 g/mol. Its IUPAC name is methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID146160793
Molecular FormulaC24H23NO7S
Molecular Weight469.52 g/mol
Exact Mass469.12
IUPAC Namemethyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)C(C(=O)OC)=C2O)cc1OC
InChIInChI=1S/C24H23NO7S/c1-4-31-20(26)14-32-17-11-10-15(12-18(17)29-2)13-19-22(27)21(24(28)30-3)23(33-19)25-16-8-6-5-7-9-16/h5-13,27H,4,14H2,1-3H3/b19-13-,25-23-
InChIKeyKKJJJOOLUTVWNC-UNOWLLLOSA-N
XLogP4.44
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135422431
methyl 5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135495021
methyl (5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135446203
ethyl (5Z)-2-benzoylimino-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170541
ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137022567
ethyl (5Z)-5-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120579
2-[2-bromo-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 137120944
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135514945
ethyl (5Z)-5-[[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-iodophenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137022563
ethyl (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120918
2-[2-ethoxy-4-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135537415
ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022736

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 146160793) is methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)COc1ccc(/C=C2\S/C(=N\c3ccccc3)C(C(=O)OC)=C2O)cc1OC.
What is the InChIKey of methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is KKJJJOOLUTVWNC-UNOWLLLOSA-N. The full InChI is InChI=1S/C24H23NO7S/c1-4-31-20(26)14-32-17-11-10-15(12-18(17)29-2)13-19-22(27)21(24(28)30-3)23(33-19)25-16-8-6-5-7-9-16/h5-13,27H,4,14H2,1-3H3/b19-13-,25-23-.
What are the key properties of methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 469.52 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 146160793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).