ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

C27H26ClNO6S — CID 137022911

IUPACethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESC=CCOc1c(Cl)cc(/C=C2\S/C(=N\C(=O)c3ccc(C)cc3)C(C(=O)OCC)=C2O)cc1OCC
InChIInChI=1S/C27H26ClNO6S/c1-5-12-35-24-19(28)13-17(14-20(24)33-6-2)15-21-23(30)22(27(32)34-7-3)26(36-21)29-25(31)18-10-8-16(4)9-11-18/h5,8-11,13-15,30H,1,6-7,12H2,2-4H3/b21-15-,29-26-
InChIKeyPCFXEIYRFSQBSA-FJHSNONLSA-N
MW528.03 g/mol
LogP6.31
Rot. Bonds9

About ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate

ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (PubChem CID 137022911) has the molecular formula C27H26ClNO6S and a molecular weight of 528.03 g/mol. Its IUPAC name is ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
PubChem CID137022911
Molecular FormulaC27H26ClNO6S
Molecular Weight528.03 g/mol
Exact Mass527.12
IUPAC Nameethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
SMILESC=CCOc1c(Cl)cc(/C=C2\S/C(=N\C(=O)c3ccc(C)cc3)C(C(=O)OCC)=C2O)cc1OCC
InChIInChI=1S/C27H26ClNO6S/c1-5-12-35-24-19(28)13-17(14-20(24)33-6-2)15-21-23(30)22(27(32)34-7-3)26(36-21)29-25(31)18-10-8-16(4)9-11-18/h5,8-11,13-15,30H,1,6-7,12H2,2-4H3/b21-15-,29-26-
InChIKeyPCFXEIYRFSQBSA-FJHSNONLSA-N
XLogP6.31
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022975
ethyl (5Z)-2-benzoylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135402601
ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022863
ethyl (5Z)-2-benzoylimino-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137171044
ethyl (5Z)-2-butanoylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086086
ethyl 2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135460020
ethyl (5Z)-2-(4-tert-butylbenzoyl)imino-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135494607
ethyl (5Z)-2-benzoylimino-5-[[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170742
ethyl (5Z)-5-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135521851
ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121083
2-[2-ethoxy-4-[(Z)-[4-ethoxycarbonyl-3-hydroxy-5-(4-methylbenzoyl)iminothiophen-2-ylidene]methyl]phenoxy]acetic acid
CID 137022879
ethyl (5E)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 135675090

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate (CID 137022911) is ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is C=CCOc1c(Cl)cc(/C=C2\S/C(=N\C(=O)c3ccc(C)cc3)C(C(=O)OCC)=C2O)cc1OCC.
What is the InChIKey of ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
The InChIKey is PCFXEIYRFSQBSA-FJHSNONLSA-N. The full InChI is InChI=1S/C27H26ClNO6S/c1-5-12-35-24-19(28)13-17(14-20(24)33-6-2)15-21-23(30)22(27(32)34-7-3)26(36-21)29-25(31)18-10-8-16(4)9-11-18/h5,8-11,13-15,30H,1,6-7,12H2,2-4H3/b21-15-,29-26-.
What are the key properties of ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate?
ethyl (5Z)-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate has a molecular weight of 528.03 g/mol, XLogP of 6.31, 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-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate is sourced from PubChem (CID 137022911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).