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

C15H16N2OS — CID 701653

IUPAC(5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C15H16N2OS/c1-11-4-6-12(7-5-11)10-13-14(18)16-15(19-13)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3/b13-10-
InChIKeyBBOPZMIUSLVPJX-RAXLEYEMSA-N
MW272.37 g/mol
LogP3.06
Rot. Bonds1

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

(5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 701653) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is (5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID701653
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name(5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1
InChIInChI=1S/C15H16N2OS/c1-11-4-6-12(7-5-11)10-13-14(18)16-15(19-13)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3/b13-10-
InChIKeyBBOPZMIUSLVPJX-RAXLEYEMSA-N
XLogP3.06
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 701653) is (5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is Cc1ccc(/C=C2\SC(N3CCCC3)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is BBOPZMIUSLVPJX-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-11-4-6-12(7-5-11)10-13-14(18)16-15(19-13)17-8-2-3-9-17/h4-7,10H,2-3,8-9H2,1H3/b13-10-.
What are the key properties of (5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 272.37 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 701653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).