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

C11H9BrN2O2S — CID 1222647

IUPAC(5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(Br)c(/C=C2\SC(N)=NC2=O)c1
InChIInChI=1S/C11H9BrN2O2S/c1-16-7-2-3-8(12)6(4-7)5-9-10(15)14-11(13)17-9/h2-5H,1H3,(H2,13,14,15)/b9-5-
InChIKeyFVHVTYNEJBGIMR-UITAMQMPSA-N
MW313.18 g/mol
LogP2.39
Rot. Bonds2

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

(5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 1222647) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is (5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID1222647
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name(5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(Br)c(/C=C2\SC(N)=NC2=O)c1
InChIInChI=1S/C11H9BrN2O2S/c1-16-7-2-3-8(12)6(4-7)5-9-10(15)14-11(13)17-9/h2-5H,1H3,(H2,13,14,15)/b9-5-
InChIKeyFVHVTYNEJBGIMR-UITAMQMPSA-N
XLogP2.39
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 1222647) is (5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1ccc(Br)c(/C=C2\SC(N)=NC2=O)c1.
What is the InChIKey of (5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is FVHVTYNEJBGIMR-UITAMQMPSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c1-16-7-2-3-8(12)6(4-7)5-9-10(15)14-11(13)17-9/h2-5H,1H3,(H2,13,14,15)/b9-5-.
What are the key properties of (5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 313.18 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[(2-bromo-5-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1222647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).