ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C28H23Cl2NO5S — CID 137120614

IUPACethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C28H23Cl2NO5S/c1-3-35-28(33)24-25(32)23(37-27(24)31-19-10-5-4-6-11-19)15-17-13-21(30)26(22(14-17)34-2)36-16-18-9-7-8-12-20(18)29/h4-15,32H,3,16H2,1-2H3/b23-15-,31-27-
InChIKeyCPSRWWLNQMHDSB-BECOXMSCSA-N
MW556.47 g/mol
LogP7.77
Rot. Bonds8

About ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137120614) has the molecular formula C28H23Cl2NO5S and a molecular weight of 556.47 g/mol. Its IUPAC name is ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
PubChem CID137120614
Molecular FormulaC28H23Cl2NO5S
Molecular Weight556.47 g/mol
Exact Mass555.07
IUPAC Nameethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)S/C1=N\c1ccccc1
InChIInChI=1S/C28H23Cl2NO5S/c1-3-35-28(33)24-25(32)23(37-27(24)31-19-10-5-4-6-11-19)15-17-13-21(30)26(22(14-17)34-2)36-16-18-9-7-8-12-20(18)29/h4-15,32H,3,16H2,1-2H3/b23-15-,31-27-
InChIKeyCPSRWWLNQMHDSB-BECOXMSCSA-N
XLogP7.77
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 57.77
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-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120445
ethyl (5Z)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121083
ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(4-methylbenzoyl)iminothiophene-3-carboxylate
CID 137022863
ethyl (5Z)-5-[[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137121047
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-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170962
ethyl (5Z)-2-butanoylimino-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137086139
ethyl (5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
CID 137120716
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137137987
2-[2-bromo-4-[(Z)-(4-ethoxycarbonyl-3-hydroxy-5-phenyliminothiophen-2-ylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 137120944
ethyl (5Z)-2-benzoylimino-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 135402601

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137120614) is ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)S/C1=N\c1ccccc1.
What is the InChIKey of ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
The InChIKey is CPSRWWLNQMHDSB-BECOXMSCSA-N. The full InChI is InChI=1S/C28H23Cl2NO5S/c1-3-35-28(33)24-25(32)23(37-27(24)31-19-10-5-4-6-11-19)15-17-13-21(30)26(22(14-17)34-2)36-16-18-9-7-8-12-20(18)29/h4-15,32H,3,16H2,1-2H3/b23-15-,31-27-.
What are the key properties of ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?
ethyl (5Z)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 556.47 g/mol, XLogP of 7.77, 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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137120614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).