(5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C14H14N2OS — CID 692025

IUPAC(5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C\c1ccccc1
InChIInChI=1S/C14H14N2OS/c17-13-12(10-11-6-2-1-3-7-11)18-14(15-13)16-8-4-5-9-16/h1-3,6-7,10H,4-5,8-9H2/b12-10-
InChIKeyNCOCAGRFFOZEMD-BENRWUELSA-N
MW258.35 g/mol
LogP2.75
Rot. Bonds1

About (5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one

(5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 692025) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is (5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID692025
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC Name(5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCC2)S/C1=C\c1ccccc1
InChIInChI=1S/C14H14N2OS/c17-13-12(10-11-6-2-1-3-7-11)18-14(15-13)16-8-4-5-9-16/h1-3,6-7,10H,4-5,8-9H2/b12-10-
InChIKeyNCOCAGRFFOZEMD-BENRWUELSA-N
XLogP2.75
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.75
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-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 692025) is (5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCC2)S/C1=C\c1ccccc1.
What is the InChIKey of (5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is NCOCAGRFFOZEMD-BENRWUELSA-N. The full InChI is InChI=1S/C14H14N2OS/c17-13-12(10-11-6-2-1-3-7-11)18-14(15-13)16-8-4-5-9-16/h1-3,6-7,10H,4-5,8-9H2/b12-10-.
What are the key properties of (5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 258.35 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-benzylidene-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 692025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).