2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one

C17H17N3O2S — CID 4859994

IUPAC2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one
SMILESCC1=NC(=Cc2ccc(OC(C)C)cc2)C(=O)N1c1nccs1
InChIInChI=1S/C17H17N3O2S/c1-11(2)22-14-6-4-13(5-7-14)10-15-16(21)20(12(3)19-15)17-18-8-9-23-17/h4-11H,1-3H3
InChIKeyOPGYYQDOTZOYNI-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.74
Rot. Bonds4

About 2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one

2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one (PubChem CID 4859994) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one.

Molecular Properties

Compound Name2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one
PubChem CID4859994
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one
SMILESCC1=NC(=Cc2ccc(OC(C)C)cc2)C(=O)N1c1nccs1
InChIInChI=1S/C17H17N3O2S/c1-11(2)22-14-6-4-13(5-7-14)10-15-16(21)20(12(3)19-15)17-18-8-9-23-17/h4-11H,1-3H3
InChIKeyOPGYYQDOTZOYNI-UHFFFAOYSA-N
XLogP3.74
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 4893412
(5E)-5-benzylidene-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 682030
(4E)-4-[(4-propan-2-yloxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108937063
(4E)-2-propan-2-yl-4-[(4-propan-2-yloxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895030
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 1273952
(5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
CID 6447509
(4E)-2-ethyl-4-[(4-propan-2-yloxyphenyl)methylidene]-1H-imidazol-5-one
CID 136895029
5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
CID 3059590
2-(4-butoxyphenyl)-3-[2-[2-(4-butoxyphenyl)-5-oxo-4-[(4-propan-2-yloxyphenyl)methylidene]imidazol-1-yl]ethyl]-5-[(4-propan-2-yloxyphenyl)methylidene]imidazol-4-one
CID 4874676
4-propan-2-yloxy-N-[(3R)-1-(1,3-thiazol-2-yl)pyrrolidin-3-yl]benzamide
CID 99875296
2,5-dimethyl-N-(4-propan-2-yloxyphenyl)-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78903126
(5S)-5-(4-tert-butylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40874076

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one?
The IUPAC name of 2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one (CID 4859994) is 2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one.
What is the SMILES notation for 2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one?
The canonical SMILES for 2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one is CC1=NC(=Cc2ccc(OC(C)C)cc2)C(=O)N1c1nccs1.
What is the InChIKey of 2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one?
The InChIKey is OPGYYQDOTZOYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-11(2)22-14-6-4-13(5-7-14)10-15-16(21)20(12(3)19-15)17-18-8-9-23-17/h4-11H,1-3H3.
What are the key properties of 2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one?
2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one has a molecular weight of 327.41 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-propan-2-yloxyphenyl)methylidene]-3-(1,3-thiazol-2-yl)imidazol-4-one is sourced from PubChem (CID 4859994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).