tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate

C17H22N2O2S2 — CID 71302286

IUPACtert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CSc1nc2ccccc2s1
InChIInChI=1S/C17H22N2O2S2/c1-17(2,3)21-16(20)19-10-6-7-12(19)11-22-15-18-13-8-4-5-9-14(13)23-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeySUGKXYAJNYYVBN-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.79
Rot. Bonds3

About tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate

tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate (PubChem CID 71302286) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
PubChem CID71302286
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Nametert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CSc1nc2ccccc2s1
InChIInChI=1S/C17H22N2O2S2/c1-17(2,3)21-16(20)19-10-6-7-12(19)11-22-15-18-13-8-4-5-9-14(13)23-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3
InChIKeySUGKXYAJNYYVBN-UHFFFAOYSA-N
XLogP4.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-[2-(1,3-benzothiazol-2-yloxy)ethyl]piperidine-1-carboxylate
CID 97173356
tert-butyl (4S)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68711098
tert-butyl (4R)-4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67178031
tert-butyl (2R)-2-[(3-chloroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031687
tert-butyl (2R)-2-[[(S)-1,3-benzothiazol-2-ylsulfinyl]methyl]piperidine-1-carboxylate
CID 97173831
tert-butyl (2R)-2-(pyridin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 86326222
tert-butyl 2-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 69343898
tert-butyl (2R)-2-[[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001680
tert-butyl 2-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631412
tert-butyl (2S)-2-(1,3-benzothiazol-2-ylmethylcarbamoyl)pyrrolidine-1-carboxylate
CID 55942529
tert-butyl (2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 39966571
tert-butyl 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-oxo-1,3-dioxan-4-yl]acetate
CID 155774720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate (CID 71302286) is tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CSc1nc2ccccc2s1.
What is the InChIKey of tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is SUGKXYAJNYYVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-17(2,3)21-16(20)19-10-6-7-12(19)11-22-15-18-13-8-4-5-9-14(13)23-15/h4-5,8-9,12H,6-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 350.51 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71302286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).