5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one

C13H10FN3OS — CID 15622567

IUPAC5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one
SMILESNc1cc2c(cc1F)sc(=O)n2Cc1ccccn1
InChIInChI=1S/C13H10FN3OS/c14-9-5-12-11(6-10(9)15)17(13(18)19-12)7-8-3-1-2-4-16-8/h1-6H,7,15H2
InChIKeyKSRTXFMVFJKLJM-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.23
Rot. Bonds2

About 5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one

5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one (PubChem CID 15622567) has the molecular formula C13H10FN3OS and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one
PubChem CID15622567
Molecular FormulaC13H10FN3OS
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one
SMILESNc1cc2c(cc1F)sc(=O)n2Cc1ccccn1
InChIInChI=1S/C13H10FN3OS/c14-9-5-12-11(6-10(9)15)17(13(18)19-12)7-8-3-1-2-4-16-8/h1-6H,7,15H2
InChIKeyKSRTXFMVFJKLJM-UHFFFAOYSA-N
XLogP2.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-1-(pyridin-2-ylmethyl)benzimidazol-2-amine
CID 60788968
3-benzyl-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100740545
5-bromo-6-fluoro-1-(pyridin-2-ylmethyl)benzimidazol-2-amine
CID 66087655
5,11-bis(pyridin-2-ylmethyl)indolo[3,2-b]carbazole
CID 102503171
5-amino-1-methyl-3-(pyridin-2-ylmethyl)pyrimidine-2,4-dione
CID 55240714
3-[(2-chlorophenyl)methyl]-2-oxo-N-(pyridin-2-ylmethyl)-1,3-benzothiazole-6-sulfonamide
CID 100754606
4-oxo-5-(pyridin-2-ylmethyl)thieno[3,2-c]quinoline-2-carboxamide;2,2,2-trifluoroacetic acid
CID 157226605
4-amino-3-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 62678700
2-fluoro-5-methyl-4-(pyridin-2-ylmethoxy)aniline
CID 146469919
2-pyridin-2-ylethyl 4-amino-2,5-difluorobenzoate
CID 104700397
2-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,3-benzothiazole
CID 134126891
3-(aminomethyl)-6-methyl-1-(pyridin-2-ylmethyl)pyridin-2-one
CID 107073142

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one?
The IUPAC name of 5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one (CID 15622567) is 5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one is Nc1cc2c(cc1F)sc(=O)n2Cc1ccccn1.
What is the InChIKey of 5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one?
The InChIKey is KSRTXFMVFJKLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS/c14-9-5-12-11(6-10(9)15)17(13(18)19-12)7-8-3-1-2-4-16-8/h1-6H,7,15H2.
What are the key properties of 5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one?
5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one has a molecular weight of 275.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-fluoro-3-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 15622567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).