5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

C13H9F2N3S — CID 162380035

IUPAC5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESFc1cc2nc(NCc3cccnc3)sc2cc1F
InChIInChI=1S/C13H9F2N3S/c14-9-4-11-12(5-10(9)15)19-13(18-11)17-7-8-2-1-3-16-6-8/h1-6H,7H2,(H,17,18)
InChIKeyXNIKLFMYAAETEO-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.58
Rot. Bonds3

About 5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine (PubChem CID 162380035) has the molecular formula C13H9F2N3S and a molecular weight of 277.30 g/mol. Its IUPAC name is 5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
PubChem CID162380035
Molecular FormulaC13H9F2N3S
Molecular Weight277.30 g/mol
Exact Mass277.05
IUPAC Name5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
SMILESFc1cc2nc(NCc3cccnc3)sc2cc1F
InChIInChI=1S/C13H9F2N3S/c14-9-4-11-12(5-10(9)15)19-13(18-11)17-7-8-2-1-3-16-6-8/h1-6H,7H2,(H,17,18)
InChIKeyXNIKLFMYAAETEO-UHFFFAOYSA-N
XLogP3.58
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 71779000
6-(cyclopropylmethoxy)-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
CID 162380441
3-fluoro-N-(pyridin-3-ylmethyl)pyridin-2-amine
CID 62733975
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
6-[3-(aminomethyl)-4-pyridinyl]-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 87645912
6-fluoro-N-[(3-methoxyphenyl)methyl]-1,3-benzothiazol-2-amine
CID 79143476
6-bromo-N-[(3-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 79533816
N-[(3-bromophenyl)methyl]-6-fluoro-1,3-benzothiazol-2-amine
CID 79143800
6-chloro-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 935527
N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 13304847
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 117085508
4-(5-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)aniline
CID 26779255

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine (CID 162380035) is 5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine is Fc1cc2nc(NCc3cccnc3)sc2cc1F.
What is the InChIKey of 5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine?
The InChIKey is XNIKLFMYAAETEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N3S/c14-9-4-11-12(5-10(9)15)19-13(18-11)17-7-8-2-1-3-16-6-8/h1-6H,7H2,(H,17,18).
What are the key properties of 5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine?
5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine has a molecular weight of 277.30 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162380035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).