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

C14H14N2O2S2 — CID 168705525

IUPACS-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc3ccc(C)cc3s2)C1
InChIInChI=1S/C14H14N2O2S2/c1-8-3-4-11-12(5-8)20-14(15-11)16-7-10(6-13(16)18)19-9(2)17/h3-5,10H,6-7H2,1-2H3
InChIKeyJESCQYGDTZPZLJ-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.99
Rot. Bonds2

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

S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705525) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705525
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC NameS-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc3ccc(C)cc3s2)C1
InChIInChI=1S/C14H14N2O2S2/c1-8-3-4-11-12(5-8)20-14(15-11)16-7-10(6-13(16)18)19-9(2)17/h3-5,10H,6-7H2,1-2H3
InChIKeyJESCQYGDTZPZLJ-UHFFFAOYSA-N
XLogP2.99
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705497
4-(bromomethyl)-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168504449
methyl 3-[[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carbonyl]amino]cyclobutane-1-carboxylate
CID 154820351
S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705609
S-[1-(2-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705521
S-[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705746
1-(6-methyl-1,3-benzothiazol-2-yl)-4-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonyl)pyrrolidin-2-one
CID 155502697
1-(6-hydroxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692377
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
acetic acid;1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-3-carboxamide
CID 155940656
1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 154563363

Frequently Asked Questions

What is the IUPAC name of S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705525) is S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nc3ccc(C)cc3s2)C1.
What is the InChIKey of S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is JESCQYGDTZPZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-8-3-4-11-12(5-8)20-14(15-11)16-7-10(6-13(16)18)19-9(2)17/h3-5,10H,6-7H2,1-2H3.
What are the key properties of S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 306.41 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).