2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine

C12H14N2O2S — CID 55176125

IUPAC2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(OCC3CCCO3)sc2c1
InChIInChI=1S/C12H14N2O2S/c13-8-3-4-10-11(6-8)17-12(14-10)16-7-9-2-1-5-15-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyPBMVDPBUXHLHMT-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.44
Rot. Bonds3

About 2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine

2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine (PubChem CID 55176125) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine
PubChem CID55176125
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(OCC3CCCO3)sc2c1
InChIInChI=1S/C12H14N2O2S/c13-8-3-4-10-11(6-8)17-12(14-10)16-7-9-2-1-5-15-9/h3-4,6,9H,1-2,5,7,13H2
InChIKeyPBMVDPBUXHLHMT-UHFFFAOYSA-N
XLogP2.44
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(oxan-4-ylmethoxy)-1,3-benzothiazol-6-amine
CID 63229167
2-[2-(oxolan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-amine
CID 65166408
2-(oxolan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 55090459
2-(oxan-2-ylmethylsulfanyl)-1,3-benzothiazol-6-amine
CID 61357492
4-(oxolan-2-ylmethoxy)quinazolin-6-amine
CID 64590316
2-(oxan-2-ylmethylsulfonyl)-1,3-benzothiazol-6-amine
CID 61368196
4-bromo-3-(oxolan-2-ylmethoxy)aniline
CID 103008573
2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-1,3-benzothiazol-6-amine
CID 55173608
5-[[(2R)-oxolan-2-yl]methoxy]pyridin-3-amine
CID 124569752
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699
2-(3,4-dimethylcyclohexyl)oxy-1,3-benzothiazol-6-amine
CID 64745304
2-[(6-amino-1,3-benzothiazol-2-yl)oxy]-2-(oxolan-3-yl)acetamide
CID 177333142

Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine (CID 55176125) is 2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine is Nc1ccc2nc(OCC3CCCO3)sc2c1.
What is the InChIKey of 2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine?
The InChIKey is PBMVDPBUXHLHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c13-8-3-4-10-11(6-8)17-12(14-10)16-7-9-2-1-5-15-9/h3-4,6,9H,1-2,5,7,13H2.
What are the key properties of 2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine?
2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine has a molecular weight of 250.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-ylmethoxy)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 55176125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).