5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine

C12H14N2O2S — CID 54976846

IUPAC5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine
SMILESNc1c(OCC2CCOC2)ccc2scnc12
InChIInChI=1S/C12H14N2O2S/c13-11-9(16-6-8-3-4-15-5-8)1-2-10-12(11)14-7-17-10/h1-2,7-8H,3-6,13H2
InChIKeyDHLDIQFQVYTOIK-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.29
Rot. Bonds3

About 5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine

5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine (PubChem CID 54976846) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is 5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine
PubChem CID54976846
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine
SMILESNc1c(OCC2CCOC2)ccc2scnc12
InChIInChI=1S/C12H14N2O2S/c13-11-9(16-6-8-3-4-15-5-8)1-2-10-12(11)14-7-17-10/h1-2,7-8H,3-6,13H2
InChIKeyDHLDIQFQVYTOIK-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine?
The IUPAC name of 5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine (CID 54976846) is 5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine is Nc1c(OCC2CCOC2)ccc2scnc12.
What is the InChIKey of 5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine?
The InChIKey is DHLDIQFQVYTOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c13-11-9(16-6-8-3-4-15-5-8)1-2-10-12(11)14-7-17-10/h1-2,7-8H,3-6,13H2.
What are the key properties of 5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine?
5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine has a molecular weight of 250.32 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxolan-3-ylmethoxy)-1,3-benzothiazol-4-amine is sourced from PubChem (CID 54976846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).