[(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

C14H11NO4S — CID 7907500

IUPAC[(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)O[C@H]1CCOC1=O
InChIInChI=1S/C14H11NO4S/c16-13(19-10-7-8-18-14(10)17)6-5-12-15-9-3-1-2-4-11(9)20-12/h1-6,10H,7-8H2/b6-5+/t10-/m0/s1
InChIKeyXIFGXTORPJMJIC-PORFMDCZSA-N
MW289.31 g/mol
LogP2.17
Rot. Bonds3

About [(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate

[(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 7907500) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is [(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID7907500
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name[(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1nc2ccccc2s1)O[C@H]1CCOC1=O
InChIInChI=1S/C14H11NO4S/c16-13(19-10-7-8-18-14(10)17)6-5-12-15-9-3-1-2-4-11(9)20-12/h1-6,10H,7-8H2/b6-5+/t10-/m0/s1
InChIKeyXIFGXTORPJMJIC-PORFMDCZSA-N
XLogP2.17
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-2-oxooxolan-3-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882124
[(3S)-2-oxooxolan-3-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2377146
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905025
1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 4826534
3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide
CID 171139745
[(3S)-2-oxooxolan-3-yl] 4-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7679205
[(3R)-2-oxooxolan-3-yl] (3S)-1-(1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 94383813
[2-(carbamoylamino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 3978990
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905084
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527361
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907415
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
CID 7732680

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 7907500) is [(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is O=C(/C=C/c1nc2ccccc2s1)O[C@H]1CCOC1=O.
What is the InChIKey of [(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is XIFGXTORPJMJIC-PORFMDCZSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-13(19-10-7-8-18-14(10)17)6-5-12-15-9-3-1-2-4-11(9)20-12/h1-6,10H,7-8H2/b6-5+/t10-/m0/s1.
What are the key properties of [(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 289.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 7907500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).