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

C13H12N2O2S — CID 2182073

IUPAC(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESC=CCOc1cccc(/C=C2\SC(N)=NC2=O)c1
InChIInChI=1S/C13H12N2O2S/c1-2-6-17-10-5-3-4-9(7-10)8-11-12(16)15-13(14)18-11/h2-5,7-8H,1,6H2,(H2,14,15,16)/b11-8-
InChIKeyQCHJPKWVQYJJRN-FLIBITNWSA-N
MW260.32 g/mol
LogP2.18
Rot. Bonds4

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

(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 2182073) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is (5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID2182073
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
SMILESC=CCOc1cccc(/C=C2\SC(N)=NC2=O)c1
InChIInChI=1S/C13H12N2O2S/c1-2-6-17-10-5-3-4-9(7-10)8-11-12(16)15-13(14)18-11/h2-5,7-8H,1,6H2,(H2,14,15,16)/b11-8-
InChIKeyQCHJPKWVQYJJRN-FLIBITNWSA-N
XLogP2.18
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.18
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 1205808
2-amino-5-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2889992
2-amino-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895130
(5Z)-2-amino-5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 1252746
(5E)-2-amino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2262638
(5E)-2-amino-5-[(3-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2243866
(5E)-2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 7303722
2-amino-5-[[3-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2895832
2-amino-5-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 1317904
2-amino-5-[[3-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2896049
(5Z)-2-amino-5-[[3-[3-[4-[(2S)-butan-2-yl]phenoxy]propoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 30851665
(5E)-5-[(3-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2295863

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one (CID 2182073) is (5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one is C=CCOc1cccc(/C=C2\SC(N)=NC2=O)c1.
What is the InChIKey of (5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is QCHJPKWVQYJJRN-FLIBITNWSA-N. The full InChI is InChI=1S/C13H12N2O2S/c1-2-6-17-10-5-3-4-9(7-10)8-11-12(16)15-13(14)18-11/h2-5,7-8H,1,6H2,(H2,14,15,16)/b11-8-.
What are the key properties of (5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 260.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[(3-prop-2-enoxyphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2182073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).