7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole

C12H13FN2OS — CID 154946942

IUPAC7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
SMILESCOc1ccc2nc(N3CCCC3)sc2c1F
InChIInChI=1S/C12H13FN2OS/c1-16-9-5-4-8-11(10(9)13)17-12(14-8)15-6-2-3-7-15/h4-5H,2-3,6-7H2,1H3
InChIKeyNRGKZSIQRKVJNB-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.04
Rot. Bonds2

About 7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole

7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole (PubChem CID 154946942) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is 7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole.

Molecular Properties

Compound Name7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
PubChem CID154946942
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole
SMILESCOc1ccc2nc(N3CCCC3)sc2c1F
InChIInChI=1S/C12H13FN2OS/c1-16-9-5-4-8-11(10(9)13)17-12(14-8)15-6-2-3-7-15/h4-5H,2-3,6-7H2,1H3
InChIKeyNRGKZSIQRKVJNB-UHFFFAOYSA-N
XLogP3.04
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole?
The IUPAC name of 7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole (CID 154946942) is 7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole.
What is the SMILES notation for 7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole?
The canonical SMILES for 7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole is COc1ccc2nc(N3CCCC3)sc2c1F.
What is the InChIKey of 7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole?
The InChIKey is NRGKZSIQRKVJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-16-9-5-4-8-11(10(9)13)17-12(14-8)15-6-2-3-7-15/h4-5H,2-3,6-7H2,1H3.
What are the key properties of 7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole?
7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole has a molecular weight of 252.31 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-methoxy-2-pyrrolidin-1-yl-1,3-benzothiazole is sourced from PubChem (CID 154946942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).