(5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C15H16N2O2S — CID 70951027

IUPAC(5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCc1cccc(/C=C2\SC(N3CCCC3)=NC2=O)c1O
InChIInChI=1S/C15H16N2O2S/c1-10-5-4-6-11(13(10)18)9-12-14(19)16-15(20-12)17-7-2-3-8-17/h4-6,9,18H,2-3,7-8H2,1H3/b12-9-
InChIKeyPUTFNTYCIARSMB-XFXZXTDPSA-N
MW288.37 g/mol
LogP2.77
Rot. Bonds1

About (5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

(5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 70951027) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is (5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID70951027
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name(5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCc1cccc(/C=C2\SC(N3CCCC3)=NC2=O)c1O
InChIInChI=1S/C15H16N2O2S/c1-10-5-4-6-11(13(10)18)9-12-14(19)16-15(20-12)17-7-2-3-8-17/h4-6,9,18H,2-3,7-8H2,1H3/b12-9-
InChIKeyPUTFNTYCIARSMB-XFXZXTDPSA-N
XLogP2.77
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.77
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 (5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 70951027) is (5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is Cc1cccc(/C=C2\SC(N3CCCC3)=NC2=O)c1O.
What is the InChIKey of (5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is PUTFNTYCIARSMB-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10-5-4-6-11(13(10)18)9-12-14(19)16-15(20-12)17-7-2-3-8-17/h4-6,9,18H,2-3,7-8H2,1H3/b12-9-.
What are the key properties of (5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 288.37 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-hydroxy-3-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 70951027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).