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

C18H16N2O2S — CID 2897088

IUPAC2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccccc1COc1ccc(C=C2SC(N)=NC2=O)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-4-2-3-5-14(12)11-22-15-8-6-13(7-9-15)10-16-17(21)20-18(19)23-16/h2-10H,11H2,1H3,(H2,19,20,21)
InChIKeyJNENXIZUKBIWDY-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.50
Rot. Bonds4

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

2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 2897088) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID2897088
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
SMILESCc1ccccc1COc1ccc(C=C2SC(N)=NC2=O)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-4-2-3-5-14(12)11-22-15-8-6-13(7-9-15)10-16-17(21)20-18(19)23-16/h2-10H,11H2,1H3,(H2,19,20,21)
InChIKeyJNENXIZUKBIWDY-UHFFFAOYSA-N
XLogP3.50
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one (CID 2897088) is 2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is Cc1ccccc1COc1ccc(C=C2SC(N)=NC2=O)cc1.
What is the InChIKey of 2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is JNENXIZUKBIWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-4-2-3-5-14(12)11-22-15-8-6-13(7-9-15)10-16-17(21)20-18(19)23-16/h2-10H,11H2,1H3,(H2,19,20,21).
What are the key properties of 2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one?
2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 324.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2897088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).