acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one

C13H14N2O4S — CID 52997289

IUPACacetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCC(=O)O.COc1ccc(/C=C2/SC(N)=NC2=O)cc1
InChIInChI=1S/C11H10N2O2S.C2H4O2/c1-15-8-4-2-7(3-5-8)6-9-10(14)13-11(12)16-9;1-2(3)4/h2-6H,1H3,(H2,12,13,14);1H3,(H,3,4)/b9-6+;
InChIKeyZUJZHMQEIRNGET-MLBSPLJJSA-N
MW294.33 g/mol
LogP1.72
Rot. Bonds2

About acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one

acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 52997289) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Nameacetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID52997289
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Nameacetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESCC(=O)O.COc1ccc(/C=C2/SC(N)=NC2=O)cc1
InChIInChI=1S/C11H10N2O2S.C2H4O2/c1-15-8-4-2-7(3-5-8)6-9-10(14)13-11(12)16-9;1-2(3)4/h2-6H,1H3,(H2,12,13,14);1H3,(H,3,4)/b9-6+;
InChIKeyZUJZHMQEIRNGET-MLBSPLJJSA-N
XLogP1.72
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.72
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-methoxy-4-(4-methoxyphenoxy)phenyl]methylidene]-1,3-thiazol-4-one
CID 58591638
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2255687
[5-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 2890765
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] benzoate
CID 1232677
2-amino-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2828980
[4-[(E)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 1206337
(5Z)-2-amino-5-[(4-butoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19176660
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]benzaldehyde
CID 1201096
4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 2052605
(5Z)-2-amino-5-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277937
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
CID 1370336

Frequently Asked Questions

What is the IUPAC name of acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 52997289) is acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one is CC(=O)O.COc1ccc(/C=C2/SC(N)=NC2=O)cc1.
What is the InChIKey of acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is ZUJZHMQEIRNGET-MLBSPLJJSA-N. The full InChI is InChI=1S/C11H10N2O2S.C2H4O2/c1-15-8-4-2-7(3-5-8)6-9-10(14)13-11(12)16-9;1-2(3)4/h2-6H,1H3,(H2,12,13,14);1H3,(H,3,4)/b9-6+;.
What are the key properties of acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one?
acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 294.33 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(5E)-2-amino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 52997289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).