2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole

C13H9BrN2S2 — CID 113234593

IUPAC2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole
SMILESBrc1ccc(CSc2nc3ccccc3s2)nc1
InChIInChI=1S/C13H9BrN2S2/c14-9-5-6-10(15-7-9)8-17-13-16-11-3-1-2-4-12(11)18-13/h1-7H,8H2
InChIKeyPGEQREIFMPHNBL-UHFFFAOYSA-N
MW337.27 g/mol
LogP4.75
Rot. Bonds3

About 2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole

2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 113234593) has the molecular formula C13H9BrN2S2 and a molecular weight of 337.27 g/mol. Its IUPAC name is 2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole
PubChem CID113234593
Molecular FormulaC13H9BrN2S2
Molecular Weight337.27 g/mol
Exact Mass335.94
IUPAC Name2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole
SMILESBrc1ccc(CSc2nc3ccccc3s2)nc1
InChIInChI=1S/C13H9BrN2S2/c14-9-5-6-10(15-7-9)8-17-13-16-11-3-1-2-4-12(11)18-13/h1-7H,8H2
InChIKeyPGEQREIFMPHNBL-UHFFFAOYSA-N
XLogP4.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 103054998
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-4-amine
CID 79260065
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 2927097
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole
CID 11363202
2-[(6-bromo-2-methoxynaphthalen-1-yl)methylsulfanyl]-1,3-benzothiazole
CID 2146408
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112
2-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 9405825
2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole
CID 77051449
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole (CID 113234593) is 2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole is Brc1ccc(CSc2nc3ccccc3s2)nc1.
What is the InChIKey of 2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is PGEQREIFMPHNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2S2/c14-9-5-6-10(15-7-9)8-17-13-16-11-3-1-2-4-12(11)18-13/h1-7H,8H2.
What are the key properties of 2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole?
2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 337.27 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 113234593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).