2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole

C10H9BrN2S2 — CID 115580564

IUPAC2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole
SMILESCc1csc(SCc2cncc(Br)c2)n1
InChIInChI=1S/C10H9BrN2S2/c1-7-5-14-10(13-7)15-6-8-2-9(11)4-12-3-8/h2-5H,6H2,1H3
InChIKeyHVFCDECZWXCJNS-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.90
Rot. Bonds3

About 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole

2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole (PubChem CID 115580564) has the molecular formula C10H9BrN2S2 and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole
PubChem CID115580564
Molecular FormulaC10H9BrN2S2
Molecular Weight301.23 g/mol
Exact Mass299.94
IUPAC Name2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole
SMILESCc1csc(SCc2cncc(Br)c2)n1
InChIInChI=1S/C10H9BrN2S2/c1-7-5-14-10(13-7)15-6-8-2-9(11)4-12-3-8/h2-5H,6H2,1H3
InChIKeyHVFCDECZWXCJNS-UHFFFAOYSA-N
XLogP3.90
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole?
The IUPAC name of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole (CID 115580564) is 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole?
The canonical SMILES for 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole is Cc1csc(SCc2cncc(Br)c2)n1.
What is the InChIKey of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole?
The InChIKey is HVFCDECZWXCJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2S2/c1-7-5-14-10(13-7)15-6-8-2-9(11)4-12-3-8/h2-5H,6H2,1H3.
What are the key properties of 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole?
2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole has a molecular weight of 301.23 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-pyridinyl)methylsulfanyl]-4-methyl-1,3-thiazole is sourced from PubChem (CID 115580564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).