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

C11H8Br2N2O3S — CID 3146363

IUPAC2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1c(Br)cc(C=C2SC(N)=NC2=O)c(O)c1Br
InChIInChI=1S/C11H8Br2N2O3S/c1-18-9-5(12)2-4(8(16)7(9)13)3-6-10(17)15-11(14)19-6/h2-3,16H,1H3,(H2,14,15,17)
InChIKeyRSIZHIIWKFODSA-UHFFFAOYSA-N
MW408.07 g/mol
LogP2.85
Rot. Bonds2

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

2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 3146363) has the molecular formula C11H8Br2N2O3S and a molecular weight of 408.07 g/mol. Its IUPAC name is 2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID3146363
Molecular FormulaC11H8Br2N2O3S
Molecular Weight408.07 g/mol
Exact Mass405.86
IUPAC Name2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1c(Br)cc(C=C2SC(N)=NC2=O)c(O)c1Br
InChIInChI=1S/C11H8Br2N2O3S/c1-18-9-5(12)2-4(8(16)7(9)13)3-6-10(17)15-11(14)19-6/h2-3,16H,1H3,(H2,14,15,17)
InChIKeyRSIZHIIWKFODSA-UHFFFAOYSA-N
XLogP2.85
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.07
LogP ≤ 52.85
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

(5Z)-2-amino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 6296555
(5E)-2-amino-5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 18529043
(5E)-2-amino-5-[(5-chloro-3-hydroxy-2-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 56689583
(5Z)-2-amino-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205755
(5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1222647
(5Z)-2-amino-5-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-1,3-thiazol-4-one
CID 2243818
(5Z)-2-amino-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1224854
3,5-dibromo-2-hydroxy-4-methoxybenzaldehyde
CID 3506623
(5E)-5-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 171983299
(5Z)-5-[(3,5-dibromo-4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;ethane
CID 143842472
(5E)-2-amino-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1214086
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 3146363) is 2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1c(Br)cc(C=C2SC(N)=NC2=O)c(O)c1Br.
What is the InChIKey of 2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is RSIZHIIWKFODSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2N2O3S/c1-18-9-5(12)2-4(8(16)7(9)13)3-6-10(17)15-11(14)19-6/h2-3,16H,1H3,(H2,14,15,17).
What are the key properties of 2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 408.07 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 3146363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).