S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C15H16N2O2S2 — CID 168705497

IUPACS-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc3c(C)c(C)ccc3s2)C1
InChIInChI=1S/C15H16N2O2S2/c1-8-4-5-12-14(9(8)2)16-15(21-12)17-7-11(6-13(17)19)20-10(3)18/h4-5,11H,6-7H2,1-3H3
InChIKeyWMKVDCWLGZOPMU-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.30
Rot. Bonds2

About S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705497) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705497
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC NameS-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc3c(C)c(C)ccc3s2)C1
InChIInChI=1S/C15H16N2O2S2/c1-8-4-5-12-14(9(8)2)16-15(21-12)17-7-11(6-13(17)19)20-10(3)18/h4-5,11H,6-7H2,1-3H3
InChIKeyWMKVDCWLGZOPMU-UHFFFAOYSA-N
XLogP3.30
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.30
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

4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168688065
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696772
S-[1-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705525
S-[1-(5-chloro-4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705609
S-[1-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705244
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903709
S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707483
2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 168704976
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(2-methylnaphthalen-1-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705590
S-[5-oxo-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707351

Frequently Asked Questions

What is the IUPAC name of S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705497) is S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nc3c(C)c(C)ccc3s2)C1.
What is the InChIKey of S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is WMKVDCWLGZOPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-8-4-5-12-14(9(8)2)16-15(21-12)17-7-11(6-13(17)19)20-10(3)18/h4-5,11H,6-7H2,1-3H3.
What are the key properties of S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 320.44 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).