4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine

C12H13FN2OS — CID 79148773

IUPAC4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine
SMILESCNC1COCC1c1nc2ccc(F)cc2s1
InChIInChI=1S/C12H13FN2OS/c1-14-10-6-16-5-8(10)12-15-9-3-2-7(13)4-11(9)17-12/h2-4,8,10,14H,5-6H2,1H3
InChIKeyHGKBDDCIYPPCOK-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.14
Rot. Bonds2

About 4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine

4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine (PubChem CID 79148773) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine.

Molecular Properties

Compound Name4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine
PubChem CID79148773
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine
SMILESCNC1COCC1c1nc2ccc(F)cc2s1
InChIInChI=1S/C12H13FN2OS/c1-14-10-6-16-5-8(10)12-15-9-3-2-7(13)4-11(9)17-12/h2-4,8,10,14H,5-6H2,1H3
InChIKeyHGKBDDCIYPPCOK-UHFFFAOYSA-N
XLogP2.14
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine?
The IUPAC name of 4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine (CID 79148773) is 4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine.
What is the SMILES notation for 4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine?
The canonical SMILES for 4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine is CNC1COCC1c1nc2ccc(F)cc2s1.
What is the InChIKey of 4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine?
The InChIKey is HGKBDDCIYPPCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-14-10-6-16-5-8(10)12-15-9-3-2-7(13)4-11(9)17-12/h2-4,8,10,14H,5-6H2,1H3.
What are the key properties of 4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine?
4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine has a molecular weight of 252.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-1,3-benzothiazol-2-yl)-N-methyloxolan-3-amine is sourced from PubChem (CID 79148773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).