6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole

C21H16F4N2OS2 — CID 163720546

IUPAC6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole
SMILESCc1cc(F)c(C2C=Cc3nc(-c4cccnc4)sc3C2)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C21H16F4N2OS2/c1-12-7-16(22)15(9-19(12)30(28)11-21(23,24)25)13-4-5-17-18(8-13)29-20(27-17)14-3-2-6-26-10-14/h2-7,9-10,13H,8,11H2,1H3
InChIKeyKREAKOUWBKZFEV-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.68
Rot. Bonds4

About 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole

6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole (PubChem CID 163720546) has the molecular formula C21H16F4N2OS2 and a molecular weight of 452.50 g/mol. Its IUPAC name is 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole.

Molecular Properties

Compound Name6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole
PubChem CID163720546
Molecular FormulaC21H16F4N2OS2
Molecular Weight452.50 g/mol
Exact Mass452.06
IUPAC Name6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole
SMILESCc1cc(F)c(C2C=Cc3nc(-c4cccnc4)sc3C2)cc1S(=O)CC(F)(F)F
InChIInChI=1S/C21H16F4N2OS2/c1-12-7-16(22)15(9-19(12)30(28)11-21(23,24)25)13-4-5-17-18(8-13)29-20(27-17)14-3-2-6-26-10-14/h2-7,9-10,13H,8,11H2,1H3
InChIKeyKREAKOUWBKZFEV-UHFFFAOYSA-N
XLogP5.68
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methylsulfinyl-2-pyridin-3-yl-4-(trifluoromethyl)-1,3-thiazole
CID 123930282
1-fluoro-5-methyl-2-[3-(phenoxymethyl)phenyl]-4-(2,2,2-trifluoroethylsulfinyl)benzene
CID 154464062
4-cyclopropyl-5-methylsulfinyl-2-pyridin-3-yl-1,3-thiazole
CID 123874586
2-(2,6-difluorophenyl)-5-(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl)-3a,6,7,7a-tetrahydro-3H-pyrrolo[3,2-c]pyridin-4-one
CID 123362323
6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfanyl)phenyl]-5-methyl-2-pyridin-3-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 118561669
4-fluoro-N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 18563012
5-(3-methylbutan-2-yl)-2-pyridin-3-yl-4-(trifluoromethyl)-1,3-thiazole
CID 123888341
4-cyclopropyl-2-pyridin-3-yl-5-(1,1,1-trifluoropropan-2-yl)-1,3-thiazole
CID 123250863
N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203277
N,N-dimethyl-2-pyridin-3-yl-4-(trifluoromethyl)-1,3-thiazol-5-amine;N-ethyl-N-methyl-2-pyridin-3-yl-4-(trifluoromethyl)-1,3-thiazol-5-amine;2-(5-fluoro-3-pyridinyl)-N,N-dimethyl-4-(trifluoromethyl)-1,3-thiazol-5-amine;2-(5-fluoro-3-pyridinyl)-5-methylsulfinyl-4-(trifluoromethyl)-1,3-thiazole;2-(5-fluoro-3-pyridinyl)-N-methyl-4-(trifluoromethyl)-1,3-thiazol-5-amine;N-methyl-2-pyridin-3-yl-4-(trifluoromethyl)-1,3-thiazol-5-amine;5-methylsulfinyl-2-pyridin-3-yl-4-(trifluoromethyl)-1,3-thiazole
CID 160832720
N-(1-fluorocyclopropanecarbonyl)-4-methyl-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 58236143
N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]cyclopropanamine
CID 62404435

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole?
The IUPAC name of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole (CID 163720546) is 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole.
What is the SMILES notation for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole?
The canonical SMILES for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole is Cc1cc(F)c(C2C=Cc3nc(-c4cccnc4)sc3C2)cc1S(=O)CC(F)(F)F.
What is the InChIKey of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole?
The InChIKey is KREAKOUWBKZFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2OS2/c1-12-7-16(22)15(9-19(12)30(28)11-21(23,24)25)13-4-5-17-18(8-13)29-20(27-17)14-3-2-6-26-10-14/h2-7,9-10,13H,8,11H2,1H3.
What are the key properties of 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole?
6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole has a molecular weight of 452.50 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-2-pyridin-3-yl-6,7-dihydro-1,3-benzothiazole is sourced from PubChem (CID 163720546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).