N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

C12H14N2OS — CID 3761548

IUPACN-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCC3CCCO3)nc2c1
InChIInChI=1S/C12H14N2OS/c1-2-6-11-10(5-1)14-12(16-11)13-8-9-4-3-7-15-9/h1-2,5-6,9H,3-4,7-8H2,(H,13,14)
InChIKeyZBYZZQOXZMQOCI-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.89
Rot. Bonds3

About N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine

N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 3761548) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID3761548
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC NameN-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCC3CCCO3)nc2c1
InChIInChI=1S/C12H14N2OS/c1-2-6-11-10(5-1)14-12(16-11)13-8-9-4-3-7-15-9/h1-2,5-6,9H,3-4,7-8H2,(H,13,14)
InChIKeyZBYZZQOXZMQOCI-UHFFFAOYSA-N
XLogP2.89
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine (CID 3761548) is N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine is c1ccc2sc(NCC3CCCO3)nc2c1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is ZBYZZQOXZMQOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-2-6-11-10(5-1)14-12(16-11)13-8-9-4-3-7-15-9/h1-2,5-6,9H,3-4,7-8H2,(H,13,14).
What are the key properties of N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine?
N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 234.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 3761548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).