(5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one

C12H12N2O3S — CID 1366824

IUPAC(5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cccc(/C=C2/SC(N)=NC2=O)c1OC
InChIInChI=1S/C12H12N2O3S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(15)14-12(13)18-9/h3-6H,1-2H3,(H2,13,14,15)/b9-6+
InChIKeyGUZXOEURHZVATE-RMKNXTFCSA-N
MW264.31 g/mol
LogP1.63
Rot. Bonds3

About (5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one

(5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 1366824) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is (5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID1366824
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name(5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1cccc(/C=C2/SC(N)=NC2=O)c1OC
InChIInChI=1S/C12H12N2O3S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(15)14-12(13)18-9/h3-6H,1-2H3,(H2,13,14,15)/b9-6+
InChIKeyGUZXOEURHZVATE-RMKNXTFCSA-N
XLogP1.63
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 1366824) is (5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one is COc1cccc(/C=C2/SC(N)=NC2=O)c1OC.
What is the InChIKey of (5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is GUZXOEURHZVATE-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-16-8-5-3-4-7(10(8)17-2)6-9-11(15)14-12(13)18-9/h3-6H,1-2H3,(H2,13,14,15)/b9-6+.
What are the key properties of (5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 264.31 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1366824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).