3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline

C21H18FN3S — CID 73355725

IUPAC3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline
SMILESCCN(Cc1cccnc1)c1cc(F)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H18FN3S/c1-2-25(14-15-6-5-9-23-13-15)18-11-16(10-17(22)12-18)21-24-19-7-3-4-8-20(19)26-21/h3-13H,2,14H2,1H3
InChIKeyJOJLHQJMMXWUOO-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.52
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline

3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline (PubChem CID 73355725) has the molecular formula C21H18FN3S and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline
PubChem CID73355725
Molecular FormulaC21H18FN3S
Molecular Weight363.46 g/mol
Exact Mass363.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline
SMILESCCN(Cc1cccnc1)c1cc(F)cc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C21H18FN3S/c1-2-25(14-15-6-5-9-23-13-15)18-11-16(10-17(22)12-18)21-24-19-7-3-4-8-20(19)26-21/h3-13H,2,14H2,1H3
InChIKeyJOJLHQJMMXWUOO-UHFFFAOYSA-N
XLogP5.52
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline (CID 73355725) is 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline is CCN(Cc1cccnc1)c1cc(F)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline?
The InChIKey is JOJLHQJMMXWUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3S/c1-2-25(14-15-6-5-9-23-13-15)18-11-16(10-17(22)12-18)21-24-19-7-3-4-8-20(19)26-21/h3-13H,2,14H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline?
3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline has a molecular weight of 363.46 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-ethyl-5-fluoro-N-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 73355725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).