S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H14N2O3S2 — CID 168705244

IUPACS-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc2nc(N3CC(SC(C)=O)CC3=O)sc2c1
InChIInChI=1S/C14H14N2O3S2/c1-8(17)20-10-6-13(18)16(7-10)14-15-11-4-3-9(19-2)5-12(11)21-14/h3-5,10H,6-7H2,1-2H3
InChIKeyQWJJNYHVFKSQHH-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.69
Rot. Bonds3

About S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705244) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705244
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC NameS-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc2nc(N3CC(SC(C)=O)CC3=O)sc2c1
InChIInChI=1S/C14H14N2O3S2/c1-8(17)20-10-6-13(18)16(7-10)14-15-11-4-3-9(19-2)5-12(11)21-14/h3-5,10H,6-7H2,1-2H3
InChIKeyQWJJNYHVFKSQHH-UHFFFAOYSA-N
XLogP2.69
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705525
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708570
4-(chloromethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168507489
4-(bromomethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504168
S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705228
S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705497
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239
(3R)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 9003928
S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705609
4-amino-1-(5-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168699556
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377
S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707483

Frequently Asked Questions

What is the IUPAC name of S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705244) is S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is COc1ccc2nc(N3CC(SC(C)=O)CC3=O)sc2c1.
What is the InChIKey of S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is QWJJNYHVFKSQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-8(17)20-10-6-13(18)16(7-10)14-15-11-4-3-9(19-2)5-12(11)21-14/h3-5,10H,6-7H2,1-2H3.
What are the key properties of S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 322.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).