(2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine

C15H12BrF2N3S2 — CID 135372190

IUPAC(2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine
SMILESCSc1nc2nc([C@H](CN)c3cc(F)cc(F)c3)c(Br)cc2s1
InChIInChI=1S/C15H12BrF2N3S2/c1-22-15-21-14-12(23-15)5-11(16)13(20-14)10(6-19)7-2-8(17)4-9(18)3-7/h2-5,10H,6,19H2,1H3/t10-/m1/s1
InChIKeySGQGOOYUMMSIAM-SNVBAGLBSA-N
MW416.32 g/mol
LogP4.54
Rot. Bonds4

About (2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine

(2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine (PubChem CID 135372190) has the molecular formula C15H12BrF2N3S2 and a molecular weight of 416.32 g/mol. Its IUPAC name is (2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine.

Molecular Properties

Compound Name(2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine
PubChem CID135372190
Molecular FormulaC15H12BrF2N3S2
Molecular Weight416.32 g/mol
Exact Mass414.96
IUPAC Name(2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine
SMILESCSc1nc2nc([C@H](CN)c3cc(F)cc(F)c3)c(Br)cc2s1
InChIInChI=1S/C15H12BrF2N3S2/c1-22-15-21-14-12(23-15)5-11(16)13(20-14)10(6-19)7-2-8(17)4-9(18)3-7/h2-5,10H,6,19H2,1H3/t10-/m1/s1
InChIKeySGQGOOYUMMSIAM-SNVBAGLBSA-N
XLogP4.54
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine?
The IUPAC name of (2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine (CID 135372190) is (2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine.
What is the SMILES notation for (2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine?
The canonical SMILES for (2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine is CSc1nc2nc([C@H](CN)c3cc(F)cc(F)c3)c(Br)cc2s1.
What is the InChIKey of (2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine?
The InChIKey is SGQGOOYUMMSIAM-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H12BrF2N3S2/c1-22-15-21-14-12(23-15)5-11(16)13(20-14)10(6-19)7-2-8(17)4-9(18)3-7/h2-5,10H,6,19H2,1H3/t10-/m1/s1.
What are the key properties of (2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine?
(2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine has a molecular weight of 416.32 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-bromo-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethanamine is sourced from PubChem (CID 135372190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).