2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole

C16H13F3N2O3S2 — CID 169450966

IUPAC2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H13F3N2O3S2/c1-10-12(20-7-6-13(10)24-9-16(17,18)19)8-26(22,23)15-21-11-4-2-3-5-14(11)25-15/h2-7H,8-9H2,1H3
InChIKeyQBIXIIYLMYPMON-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.91
Rot. Bonds5

About 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole

2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole (PubChem CID 169450966) has the molecular formula C16H13F3N2O3S2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole
PubChem CID169450966
Molecular FormulaC16H13F3N2O3S2
Molecular Weight402.42 g/mol
Exact Mass402.03
IUPAC Name2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C16H13F3N2O3S2/c1-10-12(20-7-6-13(10)24-9-16(17,18)19)8-26(22,23)15-21-11-4-2-3-5-14(11)25-15/h2-7H,8-9H2,1H3
InChIKeyQBIXIIYLMYPMON-UHFFFAOYSA-N
XLogP3.91
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(trifluoromethyl)phenyl]methylsulfonyl]-1,3-benzothiazole
CID 102052715
2-[(5-methylpyrimidin-2-yl)methylsulfonyl]-1,3-benzothiazole
CID 165097232
N-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]-1H-benzimidazole-2-sulfonamide
CID 67380172
ethane;2-(1,3-thiazol-2-ylmethylsulfonyl)-1,3-benzothiazole
CID 144623676
[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanol
CID 11229760
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methoxy]-1H-benzimidazole
CID 169437833
bis(2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole);sulfane
CID 87220564
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;hydrate
CID 19598444
1-(benzenesulfonyl)-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole
CID 18541203
2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-1H-benzimidazole;propan-2-amine
CID 50923452
3-methyl-2-(pyrrol-1-ylmethyl)-4-(2,2,2-trifluoroethoxy)pyridine
CID 141443121
2-[(5-chloro-2-pyridinyl)methylsulfonyl]-1,3-benzothiazole
CID 126523881

Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole?
The IUPAC name of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole (CID 169450966) is 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole is Cc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole?
The InChIKey is QBIXIIYLMYPMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O3S2/c1-10-12(20-7-6-13(10)24-9-16(17,18)19)8-26(22,23)15-21-11-4-2-3-5-14(11)25-15/h2-7H,8-9H2,1H3.
What are the key properties of 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole?
2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole has a molecular weight of 402.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfonyl]-1,3-benzothiazole is sourced from PubChem (CID 169450966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).