ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate

C22H16BrCl2NO5S — CID 137137770

IUPACethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)cc(Cl)c2OC)S/C1=N\C(=O)c1ccccc1Cl
InChIInChI=1S/C22H16BrCl2NO5S/c1-3-31-22(29)17-18(27)16(9-11-8-12(23)10-15(25)19(11)30-2)32-21(17)26-20(28)13-6-4-5-7-14(13)24/h4-10,27H,3H2,1-2H3/b16-9-,26-21-
InChIKeyDANJMZFVSGSBLV-APHWILAPSA-N
MW557.25 g/mol
LogP6.47
Rot. Bonds5

About ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 137137770) has the molecular formula C22H16BrCl2NO5S and a molecular weight of 557.25 g/mol. Its IUPAC name is ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
PubChem CID137137770
Molecular FormulaC22H16BrCl2NO5S
Molecular Weight557.25 g/mol
Exact Mass554.93
IUPAC Nameethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C/c2cc(Br)cc(Cl)c2OC)S/C1=N\C(=O)c1ccccc1Cl
InChIInChI=1S/C22H16BrCl2NO5S/c1-3-31-22(29)17-18(27)16(9-11-8-12(23)10-15(25)19(11)30-2)32-21(17)26-20(28)13-6-4-5-7-14(13)24/h4-10,27H,3H2,1-2H3/b16-9-,26-21-
InChIKeyDANJMZFVSGSBLV-APHWILAPSA-N
XLogP6.47
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.25
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170366
ethyl (5Z)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170490
ethyl (5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137171083
ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170686
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(5-ethoxy-4-methoxy-2-methylphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170511
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[(3,4-dimethoxyphenyl)methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170775
ethyl (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-hydroxy-2-(2-methylbenzoyl)iminothiophene-3-carboxylate
CID 137170660
ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
CID 137170624
ethyl (5Z)-2-(2-chlorobenzoyl)imino-5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170758
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-(2-chlorobenzoyl)imino-5-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 137170877
ethyl (5E)-2-(2-chlorobenzoyl)imino-5-[[2-(cyanomethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
CID 135781849

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate (CID 137137770) is ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(Br)cc(Cl)c2OC)S/C1=N\C(=O)c1ccccc1Cl.
What is the InChIKey of ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate?
The InChIKey is DANJMZFVSGSBLV-APHWILAPSA-N. The full InChI is InChI=1S/C22H16BrCl2NO5S/c1-3-31-22(29)17-18(27)16(9-11-8-12(23)10-15(25)19(11)30-2)32-21(17)26-20(28)13-6-4-5-7-14(13)24/h4-10,27H,3H2,1-2H3/b16-9-,26-21-.
What are the key properties of ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate?
ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 557.25 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[(5-bromo-3-chloro-2-methoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137137770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).