[1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol

C13H16N2OS2 — CID 172905699

IUPAC[1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol
SMILESCSc1cccc2sc(N3CCCC3CO)nc12
InChIInChI=1S/C13H16N2OS2/c1-17-10-5-2-6-11-12(10)14-13(18-11)15-7-3-4-9(15)8-16/h2,5-6,9,16H,3-4,7-8H2,1H3
InChIKeyJQZBWOGCCLQNQF-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.98
Rot. Bonds3

About [1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol

[1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol (PubChem CID 172905699) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is [1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol
PubChem CID172905699
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name[1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol
SMILESCSc1cccc2sc(N3CCCC3CO)nc12
InChIInChI=1S/C13H16N2OS2/c1-17-10-5-2-6-11-12(10)14-13(18-11)15-7-3-4-9(15)8-16/h2,5-6,9,16H,3-4,7-8H2,1H3
InChIKeyJQZBWOGCCLQNQF-UHFFFAOYSA-N
XLogP2.98
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol?
The IUPAC name of [1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol (CID 172905699) is [1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol is CSc1cccc2sc(N3CCCC3CO)nc12.
What is the InChIKey of [1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol?
The InChIKey is JQZBWOGCCLQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-17-10-5-2-6-11-12(10)14-13(18-11)15-7-3-4-9(15)8-16/h2,5-6,9,16H,3-4,7-8H2,1H3.
What are the key properties of [1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol?
[1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol has a molecular weight of 280.42 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylsulfanyl-1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 172905699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).