(5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one

C14H11NO3S2 — CID 6512605

IUPAC(5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one
SMILESO=C1N=C(SC2CCOC2=O)S/C1=C/c1ccccc1
InChIInChI=1S/C14H11NO3S2/c16-12-11(8-9-4-2-1-3-5-9)20-14(15-12)19-10-6-7-18-13(10)17/h1-5,8,10H,6-7H2/b11-8+
InChIKeySJKXOABXDBLFSY-DHZHZOJOSA-N
MW305.38 g/mol
LogP2.71
Rot. Bonds2

About (5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one

(5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one (PubChem CID 6512605) has the molecular formula C14H11NO3S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one
PubChem CID6512605
Molecular FormulaC14H11NO3S2
Molecular Weight305.38 g/mol
Exact Mass305.02
IUPAC Name(5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one
SMILESO=C1N=C(SC2CCOC2=O)S/C1=C/c1ccccc1
InChIInChI=1S/C14H11NO3S2/c16-12-11(8-9-4-2-1-3-5-9)20-14(15-12)19-10-6-7-18-13(10)17/h1-5,8,10H,6-7H2/b11-8+
InChIKeySJKXOABXDBLFSY-DHZHZOJOSA-N
XLogP2.71
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one (CID 6512605) is (5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one is O=C1N=C(SC2CCOC2=O)S/C1=C/c1ccccc1.
What is the InChIKey of (5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one?
The InChIKey is SJKXOABXDBLFSY-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H11NO3S2/c16-12-11(8-9-4-2-1-3-5-9)20-14(15-12)19-10-6-7-18-13(10)17/h1-5,8,10H,6-7H2/b11-8+.
What are the key properties of (5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one?
(5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one has a molecular weight of 305.38 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-benzylidene-2-(2-oxooxolan-3-yl)sulfanyl-1,3-thiazol-4-one is sourced from PubChem (CID 6512605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).