2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole

C13H11N3O2S2 — CID 165097232

IUPAC2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
SMILESCc1cnc(CS(=O)(=O)c2nc3ccccc3s2)nc1
InChIInChI=1S/C13H11N3O2S2/c1-9-6-14-12(15-7-9)8-20(17,18)13-16-10-4-2-3-5-11(10)19-13/h2-7H,8H2,1H3
InChIKeyXSDKSVKBKZWYPM-UHFFFAOYSA-N
MW305.38 g/mol
LogP2.37
Rot. Bonds3

About 2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole

2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole (PubChem CID 165097232) has the molecular formula C13H11N3O2S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
PubChem CID165097232
Molecular FormulaC13H11N3O2S2
Molecular Weight305.38 g/mol
Exact Mass305.03
IUPAC Name2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
SMILESCc1cnc(CS(=O)(=O)c2nc3ccccc3s2)nc1
InChIInChI=1S/C13H11N3O2S2/c1-9-6-14-12(15-7-9)8-20(17,18)13-16-10-4-2-3-5-11(10)19-13/h2-7H,8H2,1H3
InChIKeyXSDKSVKBKZWYPM-UHFFFAOYSA-N
XLogP2.37
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
CID 126523881
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-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole
CID 169450966
2-[(1R,2S)-1-methoxy-1-(5-methylpyrimidin-2-yl)propan-2-yl]sulfonyl-1,3-benzothiazole
CID 122701756
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
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
2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
CID 19043012
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylsulfonyl]-1,3-benzothiazole
CID 11313020

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole?
The IUPAC name of 2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole (CID 165097232) is 2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole is Cc1cnc(CS(=O)(=O)c2nc3ccccc3s2)nc1.
What is the InChIKey of 2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole?
The InChIKey is XSDKSVKBKZWYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S2/c1-9-6-14-12(15-7-9)8-20(17,18)13-16-10-4-2-3-5-11(10)19-13/h2-7H,8H2,1H3.
What are the key properties of 2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole?
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole has a molecular weight of 305.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole is sourced from PubChem (CID 165097232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).