2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

C15H15N5OS2 — CID 121178672

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCC(n2nccn2)C1
InChIInChI=1S/C15H15N5OS2/c21-14(19-8-5-11(9-19)20-16-6-7-17-20)10-22-15-18-12-3-1-2-4-13(12)23-15/h1-4,6-7,11H,5,8-10H2
InChIKeyWRBHXPFJJPXUAG-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.45
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (PubChem CID 121178672) has the molecular formula C15H15N5OS2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
PubChem CID121178672
Molecular FormulaC15H15N5OS2
Molecular Weight345.45 g/mol
Exact Mass345.07
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
SMILESO=C(CSc1nc2ccccc2s1)N1CCC(n2nccn2)C1
InChIInChI=1S/C15H15N5OS2/c21-14(19-8-5-11(9-19)20-16-6-7-17-20)10-22-15-18-12-3-1-2-4-13(12)23-15/h1-4,6-7,11H,5,8-10H2
InChIKeyWRBHXPFJJPXUAG-UHFFFAOYSA-N
XLogP2.45
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(3-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 122257190
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
S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
CID 142668609
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
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
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(phenylmethoxymethyl)piperidin-1-yl]ethanone
CID 90505082
2-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592728
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(2-phenylimidazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 90492933

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone (CID 121178672) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is O=C(CSc1nc2ccccc2s1)N1CCC(n2nccn2)C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is WRBHXPFJJPXUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS2/c21-14(19-8-5-11(9-19)20-16-6-7-17-20)10-22-15-18-12-3-1-2-4-13(12)23-15/h1-4,6-7,11H,5,8-10H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 345.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 121178672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).