(5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile

C20H14Br2ClN3O4S — CID 161248186

IUPAC(5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1O.N#Cc1cc(Br)cc(C(=O)CBr)c1
InChIInChI=1S/C11H9ClN2O3S.C9H5Br2NO/c1-17-7-3-5(2-6(12)9(7)15)4-8-10(16)14-11(13)18-8;10-4-9(13)7-1-6(5-12)2-8(11)3-7/h2-4,15H,1H3,(H2,13,14,16);1-3H,4H2/b8-4-;
InChIKeyVAXJKPSOGRRTDE-ZYFYRQFPSA-N
MW587.68 g/mol
LogP4.88
Rot. Bonds4

About (5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile

(5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile (PubChem CID 161248186) has the molecular formula C20H14Br2ClN3O4S and a molecular weight of 587.68 g/mol. Its IUPAC name is (5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile.

Molecular Properties

Compound Name(5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile
PubChem CID161248186
Molecular FormulaC20H14Br2ClN3O4S
Molecular Weight587.68 g/mol
Exact Mass584.88
IUPAC Name(5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile
SMILESCOc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1O.N#Cc1cc(Br)cc(C(=O)CBr)c1
InChIInChI=1S/C11H9ClN2O3S.C9H5Br2NO/c1-17-7-3-5(2-6(12)9(7)15)4-8-10(16)14-11(13)18-8;10-4-9(13)7-1-6(5-12)2-8(11)3-7/h2-4,15H,1H3,(H2,13,14,16);1-3H,4H2/b8-4-;
InChIKeyVAXJKPSOGRRTDE-ZYFYRQFPSA-N
XLogP4.88
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1214086
(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205755
(5E)-2-amino-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18529043
2-amino-5-[[3-chloro-5-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895415
(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one
CID 1369204
2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-chloro-6-ethoxyphenoxy]acetic acid
CID 4284194
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] 2-chlorobenzoate
CID 1322737
[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 3579632
2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 4260267
2-amino-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 4576742
ethyl 2-[(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 6509623

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile?
The IUPAC name of (5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile (CID 161248186) is (5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile.
What is the SMILES notation for (5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile?
The canonical SMILES for (5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile is COc1cc(/C=C2\SC(N)=NC2=O)cc(Cl)c1O.N#Cc1cc(Br)cc(C(=O)CBr)c1.
What is the InChIKey of (5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile?
The InChIKey is VAXJKPSOGRRTDE-ZYFYRQFPSA-N. The full InChI is InChI=1S/C11H9ClN2O3S.C9H5Br2NO/c1-17-7-3-5(2-6(12)9(7)15)4-8-10(16)14-11(13)18-8;10-4-9(13)7-1-6(5-12)2-8(11)3-7/h2-4,15H,1H3,(H2,13,14,16);1-3H,4H2/b8-4-;.
What are the key properties of (5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile?
(5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile has a molecular weight of 587.68 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one;3-bromo-5-(2-bromoacetyl)benzonitrile is sourced from PubChem (CID 161248186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).