2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole

C15H10F3NS2 — CID 58990212

IUPAC2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole
SMILESCc1ccc(Sc2nc3ccccc3s2)c(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NS2/c1-9-6-7-12(10(8-9)15(16,17)18)20-14-19-11-4-2-3-5-13(11)21-14/h2-8H,1H3
InChIKeyIQTFVRAWFCJVEI-UHFFFAOYSA-N
MW325.38 g/mol
LogP5.77
Rot. Bonds2

About 2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole

2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole (PubChem CID 58990212) has the molecular formula C15H10F3NS2 and a molecular weight of 325.38 g/mol. Its IUPAC name is 2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole
PubChem CID58990212
Molecular FormulaC15H10F3NS2
Molecular Weight325.38 g/mol
Exact Mass325.02
IUPAC Name2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole
SMILESCc1ccc(Sc2nc3ccccc3s2)c(C(F)(F)F)c1
InChIInChI=1S/C15H10F3NS2/c1-9-6-7-12(10(8-9)15(16,17)18)20-14-19-11-4-2-3-5-13(11)21-14/h2-8H,1H3
InChIKeyIQTFVRAWFCJVEI-UHFFFAOYSA-N
XLogP5.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.38
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
CID 2313642
4-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzaldehyde
CID 55238001
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
(1S)-1-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]ethanol
CID 63813808
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
4-(1,3-benzothiazol-2-ylsulfanyl)-6-methylpyridine-3-carboxylic acid
CID 81239156
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783
[2-(1,3-benzothiazol-2-yloctasulfanyl)-5-methylphenyl]-trimethoxysilane
CID 21479771
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
CID 73427431
2-(1,3-benzothiazol-2-yl)-5-methylbenzenethiol
CID 175383915
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxy-5-methylphenyl]-4-methylbenzenesulfonamide
CID 1187092

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole (CID 58990212) is 2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole is Cc1ccc(Sc2nc3ccccc3s2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole?
The InChIKey is IQTFVRAWFCJVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NS2/c1-9-6-7-12(10(8-9)15(16,17)18)20-14-19-11-4-2-3-5-13(11)21-14/h2-8H,1H3.
What are the key properties of 2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole?
2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole has a molecular weight of 325.38 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 58990212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).