ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C24H24ClNO5S — CID 137121083

IUPACethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCC)c(OCC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C24H24ClNO5S/c1-4-29-18-13-15(12-17(25)22(18)30-5-2)14-19-21(27)20(24(28)31-6-3)23(32-19)26-16-10-8-7-9-11-16/h7-14,27H,4-6H2,1-3H3/b19-14-,26-23-
InChIKeyGBKUGBGUPQCGSZ-QFMGQSSSSA-N
MW473.98 g/mol
LogP6.33
Rot. Bonds8

About ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137121083) has the molecular formula C24H24ClNO5S and a molecular weight of 473.98 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID137121083
Molecular FormulaC24H24ClNO5S
Molecular Weight473.98 g/mol
Exact Mass473.11
IUPAC Nameethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCC)c(OCC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C24H24ClNO5S/c1-4-29-18-13-15(12-17(25)22(18)30-5-2)14-19-21(27)20(24(28)31-6-3)23(32-19)26-16-10-8-7-9-11-16/h7-14,27H,4-6H2,1-3H3/b19-14-,26-23-
InChIKeyGBKUGBGUPQCGSZ-QFMGQSSSSA-N
XLogP6.33
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120918
ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121047
ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120614
ethyl (5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 135438760
ethyl (5Z)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120445
4-[[2,6-dichloro-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 137120932
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120730
ethyl (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120716
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120817
ethyl (5Z)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120718
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137171044
ethyl (5Z)-5-[(3-bromo-4-ethoxy-5-iodophenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120539

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137121083) is ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCC)c(OCC)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is GBKUGBGUPQCGSZ-QFMGQSSSSA-N. The full InChI is InChI=1S/C24H24ClNO5S/c1-4-29-18-13-15(12-17(25)22(18)30-5-2)14-19-21(27)20(24(28)31-6-3)23(32-19)26-16-10-8-7-9-11-16/h7-14,27H,4-6H2,1-3H3/b19-14-,26-23-.
What are the key properties of ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 473.98 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137121083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).