2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one

C12H12N2O2S — CID 4589987

IUPAC2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(C=C2SC(N)=NC2=O)cc1C
InChIInChI=1S/C12H12N2O2S/c1-7-5-8(3-4-9(7)16-2)6-10-11(15)14-12(13)17-10/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyUQWZUYRJBDWUAS-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.93
Rot. Bonds2

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

2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 4589987) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID4589987
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCOc1ccc(C=C2SC(N)=NC2=O)cc1C
InChIInChI=1S/C12H12N2O2S/c1-7-5-8(3-4-9(7)16-2)6-10-11(15)14-12(13)17-10/h3-6H,1-2H3,(H2,13,14,15)
InChIKeyUQWZUYRJBDWUAS-UHFFFAOYSA-N
XLogP1.93
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.93
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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Related Compounds

2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773
(5Z)-2-amino-5-[[3-methoxy-4-(4-methoxyphenoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 58591638
(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2262638
(5E)-2-amino-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 99902550
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885
methyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3655525
(5E)-2-amino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1370496
(5E)-2-amino-5-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 50870130
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980
2-amino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 3110390
[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 2890765
(5E)-2-amino-5-[(3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2243866

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one (CID 4589987) is 2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one is COc1ccc(C=C2SC(N)=NC2=O)cc1C.
What is the InChIKey of 2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is UQWZUYRJBDWUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-5-8(3-4-9(7)16-2)6-10-11(15)14-12(13)17-10/h3-6H,1-2H3,(H2,13,14,15).
What are the key properties of 2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one?
2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 248.31 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4589987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).