S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate

C14H14N2O2S3 — CID 142668609

IUPACS-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(C(=O)CSc2nc3ccccc3s2)C1
InChIInChI=1S/C14H14N2O2S3/c1-9(17)20-10-6-16(7-10)13(18)8-19-14-15-11-4-2-3-5-12(11)21-14/h2-5,10H,6-8H2,1H3
InChIKeyYSWZINYTDHJYFM-UHFFFAOYSA-N
MW338.48 g/mol
LogP2.88
Rot. Bonds4

About S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate

S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate (PubChem CID 142668609) has the molecular formula C14H14N2O2S3 and a molecular weight of 338.48 g/mol. Its IUPAC name is S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
PubChem CID142668609
Molecular FormulaC14H14N2O2S3
Molecular Weight338.48 g/mol
Exact Mass338.02
IUPAC NameS-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
SMILESCC(=O)SC1CN(C(=O)CSc2nc3ccccc3s2)C1
InChIInChI=1S/C14H14N2O2S3/c1-9(17)20-10-6-16(7-10)13(18)8-19-14-15-11-4-2-3-5-12(11)21-14/h2-5,10H,6-8H2,1H3
InChIKeyYSWZINYTDHJYFM-UHFFFAOYSA-N
XLogP2.88
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 52.88
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

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone;hydrochloride
CID 119594939
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 121178672
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7899046
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416572
(2S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61136201
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 2028772
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]ethanone
CID 41307437
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(7R)-7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 100740716

Frequently Asked Questions

What is the IUPAC name of S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate (CID 142668609) is S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate is CC(=O)SC1CN(C(=O)CSc2nc3ccccc3s2)C1.
What is the InChIKey of S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate?
The InChIKey is YSWZINYTDHJYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S3/c1-9(17)20-10-6-16(7-10)13(18)8-19-14-15-11-4-2-3-5-12(11)21-14/h2-5,10H,6-8H2,1H3.
What are the key properties of S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate?
S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate has a molecular weight of 338.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate is sourced from PubChem (CID 142668609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).