2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole

C15H10F3NO2S2 — CID 102052715

IUPAC2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
SMILESO=S(=O)(Cc1ccccc1C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C15H10F3NO2S2/c16-15(17,18)11-6-2-1-5-10(11)9-23(20,21)14-19-12-7-3-4-8-13(12)22-14/h1-8H,9H2
InChIKeyUWKMAMYNDCYMMP-UHFFFAOYSA-N
MW357.38 g/mol
LogP4.29
Rot. Bonds3

About 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole

2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole (PubChem CID 102052715) has the molecular formula C15H10F3NO2S2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
PubChem CID102052715
Molecular FormulaC15H10F3NO2S2
Molecular Weight357.38 g/mol
Exact Mass357.01
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
SMILESO=S(=O)(Cc1ccccc1C(F)(F)F)c1nc2ccccc2s1
InChIInChI=1S/C15H10F3NO2S2/c16-15(17,18)11-6-2-1-5-10(11)9-23(20,21)14-19-12-7-3-4-8-13(12)22-14/h1-8H,9H2
InChIKeyUWKMAMYNDCYMMP-UHFFFAOYSA-N
XLogP4.29
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3,4-thiadiazol-2-amine
CID 122157804
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole
CID 169450966
2-(cyclopropylmethylsulfonyl)-1,3-benzothiazole
CID 18697962
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
[2-(trifluoromethyl)phenyl]methanesulfonic acid
CID 86065127
2-(1,3-benzothiazol-2-ylsulfonyl)-1-[4-[2-(1,3-benzothiazol-2-ylsulfonyl)acetyl]phenyl]ethanone
CID 3530189
2-[(4-trityl-2H-benzotriazol-5-yl)methylsulfonyl]-1,3-benzothiazole
CID 139720343
2-prop-2-enylsulfonyl-1,3-benzothiazole
CID 701066
2-[1,3-benzothiazol-2-ylsulfonyl(dideuterio)methyl]-1,3-benzothiazole
CID 56955628
2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
CID 126523881
ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 144623676
2-(4,5-dihydro-1H-imidazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 139221972

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole (CID 102052715) is 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole is O=S(=O)(Cc1ccccc1C(F)(F)F)c1nc2ccccc2s1.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole?
The InChIKey is UWKMAMYNDCYMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO2S2/c16-15(17,18)11-6-2-1-5-10(11)9-23(20,21)14-19-12-7-3-4-8-13(12)22-14/h1-8H,9H2.
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole?
2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole has a molecular weight of 357.38 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole is sourced from PubChem (CID 102052715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).