2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine

C13H13BrN2S2 — CID 66161610

IUPAC2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
SMILESBrc1cccc(SCc2nc3c(s2)CNCC3)c1
InChIInChI=1S/C13H13BrN2S2/c14-9-2-1-3-10(6-9)17-8-13-16-11-4-5-15-7-12(11)18-13/h1-3,6,15H,4-5,7-8H2
InChIKeyYFIWURSMRICJRE-UHFFFAOYSA-N
MW341.30 g/mol
LogP3.84
Rot. Bonds3

About 2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine

2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine (PubChem CID 66161610) has the molecular formula C13H13BrN2S2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine.

Molecular Properties

Compound Name2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
PubChem CID66161610
Molecular FormulaC13H13BrN2S2
Molecular Weight341.30 g/mol
Exact Mass339.97
IUPAC Name2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine
SMILESBrc1cccc(SCc2nc3c(s2)CNCC3)c1
InChIInChI=1S/C13H13BrN2S2/c14-9-2-1-3-10(6-9)17-8-13-16-11-4-5-15-7-12(11)18-13/h1-3,6,15H,4-5,7-8H2
InChIKeyYFIWURSMRICJRE-UHFFFAOYSA-N
XLogP3.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The IUPAC name of 2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine (CID 66161610) is 2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine.
What is the SMILES notation for 2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The canonical SMILES for 2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine is Brc1cccc(SCc2nc3c(s2)CNCC3)c1.
What is the InChIKey of 2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
The InChIKey is YFIWURSMRICJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S2/c14-9-2-1-3-10(6-9)17-8-13-16-11-4-5-15-7-12(11)18-13/h1-3,6,15H,4-5,7-8H2.
What are the key properties of 2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine?
2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine has a molecular weight of 341.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine is sourced from PubChem (CID 66161610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).