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

C11H9BrN2O3S — CID 1205755

IUPAC(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N)=NC2=O)cc(Br)c1O
InChIInChI=1S/C11H9BrN2O3S/c1-17-7-3-5(2-6(12)9(7)15)4-8-10(16)14-11(13)18-8/h2-4,15H,1H3,(H2,13,14,16)/b8-4-
InChIKeyJHCFPWOBYPYRIH-YWEYNIOJSA-N
MW329.18 g/mol
LogP2.09
Rot. Bonds2

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

(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 1205755) has the molecular formula C11H9BrN2O3S and a molecular weight of 329.18 g/mol. Its IUPAC name is (5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID1205755
Molecular FormulaC11H9BrN2O3S
Molecular Weight329.18 g/mol
Exact Mass327.95
IUPAC Name(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cc(/C=C2\SC(N)=NC2=O)cc(Br)c1O
InChIInChI=1S/C11H9BrN2O3S/c1-17-7-3-5(2-6(12)9(7)15)4-8-10(16)14-11(13)18-8/h2-4,15H,1H3,(H2,13,14,16)/b8-4-
InChIKeyJHCFPWOBYPYRIH-YWEYNIOJSA-N
XLogP2.09
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', '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
(5E)-2-amino-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18529043
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate
CID 23099181
[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-bromo-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 2885560
2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3146363
2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2895377
(5Z)-2-amino-5-[[3-methoxy-4-(4-methoxyphenoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 58591638
(5Z)-2-amino-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-1,3-thiazol-4-one
CID 1369204
2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 4589987
(5E)-2-amino-5-[[3-bromo-4-[2-(4-cyclohexylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 56727021

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 1205755) is (5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cc(/C=C2\SC(N)=NC2=O)cc(Br)c1O.
What is the InChIKey of (5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is JHCFPWOBYPYRIH-YWEYNIOJSA-N. The full InChI is InChI=1S/C11H9BrN2O3S/c1-17-7-3-5(2-6(12)9(7)15)4-8-10(16)14-11(13)18-8/h2-4,15H,1H3,(H2,13,14,16)/b8-4-.
What are the key properties of (5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 329.18 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1205755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).