ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate

C26H29NO6S — CID 135432508

IUPACethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC)c(OCC)c2)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C26H29NO6S/c1-5-30-19-12-10-18(11-13-19)27-25-23(26(29)33-8-4)24(28)22(34-25)16-17-9-14-20(31-6-2)21(15-17)32-7-3/h9-16,28H,5-8H2,1-4H3/b22-16-,27-25-
InChIKeyJZZOMQLWQMHCHU-ZOBKUTJXSA-N
MW483.59 g/mol
LogP6.08
Rot. Bonds10

About ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 135432508) has the molecular formula C26H29NO6S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID135432508
Molecular FormulaC26H29NO6S
Molecular Weight483.59 g/mol
Exact Mass483.17
IUPAC Nameethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2ccc(OCC)c(OCC)c2)S/C1=N\c1ccc(OCC)cc1
InChIInChI=1S/C26H29NO6S/c1-5-30-19-12-10-18(11-13-19)27-25-23(26(29)33-8-4)24(28)22(34-25)16-17-9-14-20(31-6-2)21(15-17)32-7-3/h9-16,28H,5-8H2,1-4H3/b22-16-,27-25-
InChIKeyJZZOMQLWQMHCHU-ZOBKUTJXSA-N
XLogP6.08
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5E)-2-(4-ethoxyphenyl)imino-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135708670
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135514945
ethyl 2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(3-hydroxyphenyl)methylidene]thiophene-3-carboxylate
CID 171136038
2-[2-ethoxy-4-[[4-ethoxycarbonyl-5-(4-ethylphenyl)imino-3-hydroxythiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 135537415
ethyl (5E)-5-[(4-ethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135718424
ethyl (5E)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-(4-fluorophenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135940127
ethyl 4-hydroxy-5-[[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135422431
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[[4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]thiophene-3-carboxylate
CID 136682667
ethyl (5Z)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121165
ethyl 5-[[4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxy-2-(4-methoxyphenyl)iminothiophene-3-carboxylate
CID 135464977
ethyl (5Z)-4-hydroxy-5-[[3-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-2-phenyliminothiophene-3-carboxylate
CID 137022567
ethyl (5E)-2-(4-ethoxyphenyl)imino-4-hydroxy-5-[(2-hydroxy-3-methoxyphenyl)methylidene]thiophene-3-carboxylate
CID 135940428

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate (CID 135432508) is ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2ccc(OCC)c(OCC)c2)S/C1=N\c1ccc(OCC)cc1.
What is the InChIKey of ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is JZZOMQLWQMHCHU-ZOBKUTJXSA-N. The full InChI is InChI=1S/C26H29NO6S/c1-5-30-19-12-10-18(11-13-19)27-25-23(26(29)33-8-4)24(28)22(34-25)16-17-9-14-20(31-6-2)21(15-17)32-7-3/h9-16,28H,5-8H2,1-4H3/b22-16-,27-25-.
What are the key properties of ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 135432508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).