3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol

C12H14N2O2S — CID 103847671

IUPAC3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol
SMILESOC1(CNc2snc3ccccc23)CCOC1
InChIInChI=1S/C12H14N2O2S/c15-12(5-6-16-8-12)7-13-11-9-3-1-2-4-10(9)14-17-11/h1-4,13,15H,5-8H2
InChIKeyKEDPZLNPPZQOCB-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.86
Rot. Bonds3

About 3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol

3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol (PubChem CID 103847671) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol
PubChem CID103847671
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol
SMILESOC1(CNc2snc3ccccc23)CCOC1
InChIInChI=1S/C12H14N2O2S/c15-12(5-6-16-8-12)7-13-11-9-3-1-2-4-10(9)14-17-11/h1-4,13,15H,5-8H2
InChIKeyKEDPZLNPPZQOCB-UHFFFAOYSA-N
XLogP1.86
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol (CID 103847671) is 3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol is OC1(CNc2snc3ccccc23)CCOC1.
What is the InChIKey of 3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol?
The InChIKey is KEDPZLNPPZQOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-12(5-6-16-8-12)7-13-11-9-3-1-2-4-10(9)14-17-11/h1-4,13,15H,5-8H2.
What are the key properties of 3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol?
3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol has a molecular weight of 250.32 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,1-benzothiazol-3-ylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 103847671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).