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

C12H14N2OS — CID 10037023

IUPAC1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol
SMILESOC(c1nc2ccccc2s1)[C@@H]1CCCN1
InChIInChI=1S/C12H14N2OS/c15-11(9-5-3-7-13-9)12-14-8-4-1-2-6-10(8)16-12/h1-2,4,6,9,11,13,15H,3,5,7H2/t9-,11?/m0/s1
InChIKeyKTBYWIHYWJDZIP-FTNKSUMCSA-N
MW234.32 g/mol
LogP2.08
Rot. Bonds2

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

1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 10037023) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol
PubChem CID10037023
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol
SMILESOC(c1nc2ccccc2s1)[C@@H]1CCCN1
InChIInChI=1S/C12H14N2OS/c15-11(9-5-3-7-13-9)12-14-8-4-1-2-6-10(8)16-12/h1-2,4,6,9,11,13,15H,3,5,7H2/t9-,11?/m0/s1
InChIKeyKTBYWIHYWJDZIP-FTNKSUMCSA-N
XLogP2.08
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of 1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol (CID 10037023) is 1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for 1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for 1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol is OC(c1nc2ccccc2s1)[C@@H]1CCCN1.
What is the InChIKey of 1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is KTBYWIHYWJDZIP-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H14N2OS/c15-11(9-5-3-7-13-9)12-14-8-4-1-2-6-10(8)16-12/h1-2,4,6,9,11,13,15H,3,5,7H2/t9-,11?/m0/s1.
What are the key properties of 1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol?
1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 234.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-yl-[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 10037023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).