2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine

C15H12F2N2S2 — CID 107524402

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine
SMILESNC(CSc1nc2ccccc2s1)c1ccc(F)cc1F
InChIInChI=1S/C15H12F2N2S2/c16-9-5-6-10(11(17)7-9)12(18)8-20-15-19-13-3-1-2-4-14(13)21-15/h1-7,12H,8,18H2
InChIKeyFPVONWCCTLJRMP-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.37
Rot. Bonds4

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine (PubChem CID 107524402) has the molecular formula C15H12F2N2S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine
PubChem CID107524402
Molecular FormulaC15H12F2N2S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine
SMILESNC(CSc1nc2ccccc2s1)c1ccc(F)cc1F
InChIInChI=1S/C15H12F2N2S2/c16-9-5-6-10(11(17)7-9)12(18)8-20-15-19-13-3-1-2-4-14(13)21-15/h1-7,12H,8,18H2
InChIKeyFPVONWCCTLJRMP-UHFFFAOYSA-N
XLogP4.37
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-dimethylphenyl)ethanamine
CID 64615749
3-(1,3-benzothiazol-2-ylsulfanyl)-1,1,1-trifluoropropan-2-amine
CID 21478228
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
tris[3-(1,3-benzothiazol-2-ylsulfanyl)-2-(1,3-benzothiazol-2-ylsulfanylmethyl)propyl] borate
CID 141352310
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
1-(2,4-difluorophenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanamine
CID 107525005
(1S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]ethanol
CID 63813808
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
3-(1,3-benzothiazol-2-ylsulfanyl)-2-iodopropanethial
CID 54053495

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine (CID 107524402) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine is NC(CSc1nc2ccccc2s1)c1ccc(F)cc1F.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine?
The InChIKey is FPVONWCCTLJRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2S2/c16-9-5-6-10(11(17)7-9)12(18)8-20-15-19-13-3-1-2-4-14(13)21-15/h1-7,12H,8,18H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine has a molecular weight of 322.41 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,4-difluorophenyl)ethanamine is sourced from PubChem (CID 107524402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).