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

C12H13FN2OS — CID 82729076

IUPAC5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine
SMILESCC1OCCC1Nc1nc2cc(F)ccc2s1
InChIInChI=1S/C12H13FN2OS/c1-7-9(4-5-16-7)14-12-15-10-6-8(13)2-3-11(10)17-12/h2-3,6-7,9H,4-5H2,1H3,(H,14,15)
InChIKeyPOOMZEMFPAJKAJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.02
Rot. Bonds2

About 5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine

5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine (PubChem CID 82729076) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine
PubChem CID82729076
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine
SMILESCC1OCCC1Nc1nc2cc(F)ccc2s1
InChIInChI=1S/C12H13FN2OS/c1-7-9(4-5-16-7)14-12-15-10-6-8(13)2-3-11(10)17-12/h2-3,6-7,9H,4-5H2,1H3,(H,14,15)
InChIKeyPOOMZEMFPAJKAJ-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine (CID 82729076) is 5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine is CC1OCCC1Nc1nc2cc(F)ccc2s1.
What is the InChIKey of 5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine?
The InChIKey is POOMZEMFPAJKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-7-9(4-5-16-7)14-12-15-10-6-8(13)2-3-11(10)17-12/h2-3,6-7,9H,4-5H2,1H3,(H,14,15).
What are the key properties of 5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine?
5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine has a molecular weight of 252.31 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-methyloxolan-3-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 82729076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).