2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole

C12H8ClN3S2 — CID 103054998

IUPAC2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole
SMILESClc1cnc(CSc2nc3ccccc3s2)cn1
InChIInChI=1S/C12H8ClN3S2/c13-11-6-14-8(5-15-11)7-17-12-16-9-3-1-2-4-10(9)18-12/h1-6H,7H2
InChIKeyJJIOEBLGOYICMD-UHFFFAOYSA-N
MW293.80 g/mol
LogP4.03
Rot. Bonds3

About 2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole

2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 103054998) has the molecular formula C12H8ClN3S2 and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID103054998
Molecular FormulaC12H8ClN3S2
Molecular Weight293.80 g/mol
Exact Mass292.98
IUPAC Name2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole
SMILESClc1cnc(CSc2nc3ccccc3s2)cn1
InChIInChI=1S/C12H8ClN3S2/c13-11-6-14-8(5-15-11)7-17-12-16-9-3-1-2-4-10(9)18-12/h1-6H,7H2
InChIKeyJJIOEBLGOYICMD-UHFFFAOYSA-N
XLogP4.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-bromo-2-pyridinyl)methylsulfanyl]-1,3-benzothiazole
CID 113234593
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
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-(4-chlorobut-2-enylsulfanyl)-1,3-benzothiazole
CID 77051449
2-[[2-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 46083444
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
CID 83156623
5-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,2,4-thiadiazole
CID 103055111
2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155537893
2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2,4,6-trimethylphenyl]methylsulfanyl]-1,3-benzothiazole
CID 4196112

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole (CID 103054998) is 2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole is Clc1cnc(CSc2nc3ccccc3s2)cn1.
What is the InChIKey of 2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is JJIOEBLGOYICMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3S2/c13-11-6-14-8(5-15-11)7-17-12-16-9-3-1-2-4-10(9)18-12/h1-6H,7H2.
What are the key properties of 2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 293.80 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 103054998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).