5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole

C18H15F3N4O2S2 — CID 121405277

About 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole

5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole (PubChem CID 121405277) has the molecular formula C18H15F3N4O2S2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole
• PubChem CID: 121405277
• Molecular Formula: C18H15F3N4O2S2
• Molecular Weight: 440.47 g/mol
• Exact Mass: 440.06
• IUPAC Name: 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole
• SMILES: CCS(=O)(=O)c1cc2nc(C)sc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C
• InChI: InChI=1S/C18H15F3N4O2S2/c1-4-29(26,27)15-6-12-14(28-9(2)23-12)5-10(15)17-24-11-7-16(18(19,20)21)22-8-13(11)25(17)3/h5-8H,4H2,1-3H3
• InChIKey: PKNYLIXQFUQJFX-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 77.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.47
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole?

The IUPAC name of 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole (CID 121405277) is 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole.

What is the SMILES notation for 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole?

The canonical SMILES for 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole is CCS(=O)(=O)c1cc2nc(C)sc2cc1-c1nc2cc(C(F)(F)F)ncc2n1C.

What is the InChIKey of 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole?

The InChIKey is PKNYLIXQFUQJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2S2/c1-4-29(26,27)15-6-12-14(28-9(2)23-12)5-10(15)17-24-11-7-16(18(19,20)21)22-8-13(11)25(17)3/h5-8H,4H2,1-3H3.

What are the key properties of 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole?

5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole has a molecular weight of 440.47 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethylsulfonyl-2-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 121405277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).