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

C14H14N2O3S — CID 2262638

IUPAC(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESC=CCOc1ccc(/C=C2/SC(N)=NC2=O)cc1OC
InChIInChI=1S/C14H14N2O3S/c1-3-6-19-10-5-4-9(7-11(10)18-2)8-12-13(17)16-14(15)20-12/h3-5,7-8H,1,6H2,2H3,(H2,15,16,17)/b12-8+
InChIKeyJZGIXPILDDCKHD-XYOKQWHBSA-N
MW290.34 g/mol
LogP2.19
Rot. Bonds5

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

(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 2262638) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is (5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID2262638
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESC=CCOc1ccc(/C=C2/SC(N)=NC2=O)cc1OC
InChIInChI=1S/C14H14N2O3S/c1-3-6-19-10-5-4-9(7-11(10)18-2)8-12-13(17)16-14(15)20-12/h3-5,7-8H,1,6H2,2H3,(H2,15,16,17)/b12-8+
InChIKeyJZGIXPILDDCKHD-XYOKQWHBSA-N
XLogP2.19
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.19
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3655525
2-amino-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3768773
2-amino-5-[(4-methoxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 4589987
2-amino-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 3110390
(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-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 50870130
(5E)-2-amino-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 99902550
(5E)-2-amino-5-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 1208807
(5E)-2-amino-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1370496
2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 4260267
(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2182073
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 2267885

Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 2262638) is (5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one is C=CCOc1ccc(/C=C2/SC(N)=NC2=O)cc1OC.
What is the InChIKey of (5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is JZGIXPILDDCKHD-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-3-6-19-10-5-4-9(7-11(10)18-2)8-12-13(17)16-14(15)20-12/h3-5,7-8H,1,6H2,2H3,(H2,15,16,17)/b12-8+.
What are the key properties of (5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 290.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2262638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).