2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole

C13H9ClN2O2S2 — CID 126523881

IUPAC2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
SMILESO=S(=O)(Cc1ccc(Cl)cn1)c1nc2ccccc2s1
InChIInChI=1S/C13H9ClN2O2S2/c14-9-5-6-10(15-7-9)8-20(17,18)13-16-11-3-1-2-4-12(11)19-13/h1-7H,8H2
InChIKeyQFJRCWGEHOEVEX-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.32
Rot. Bonds3

About 2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole

2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole (PubChem CID 126523881) has the molecular formula C13H9ClN2O2S2 and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
PubChem CID126523881
Molecular FormulaC13H9ClN2O2S2
Molecular Weight324.81 g/mol
Exact Mass323.98
IUPAC Name2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
SMILESO=S(=O)(Cc1ccc(Cl)cn1)c1nc2ccccc2s1
InChIInChI=1S/C13H9ClN2O2S2/c14-9-5-6-10(15-7-9)8-20(17,18)13-16-11-3-1-2-4-12(11)19-13/h1-7H,8H2
InChIKeyQFJRCWGEHOEVEX-UHFFFAOYSA-N
XLogP3.32
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 144623676
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
CID 19043012
2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 139221972
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
potassium;1,3-benzothiazole-2-sulfonate;hydrate
CID 44726049
(E)-5-(1,3-benzothiazol-2-ylsulfonyl)pent-2-en-1-ol
CID 46177813
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole
CID 169450966

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole (CID 126523881) is 2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole is O=S(=O)(Cc1ccc(Cl)cn1)c1nc2ccccc2s1.
What is the InChIKey of 2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole?
The InChIKey is QFJRCWGEHOEVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O2S2/c14-9-5-6-10(15-7-9)8-20(17,18)13-16-11-3-1-2-4-12(11)19-13/h1-7H,8H2.
What are the key properties of 2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole?
2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole has a molecular weight of 324.81 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole is sourced from PubChem (CID 126523881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).