ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane

C22H17F6N5O4S2 — CID 166038781

About ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane

ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane (PubChem CID 166038781) has the molecular formula C22H17F6N5O4S2 and a molecular weight of 593.53 g/mol. Its IUPAC name is ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane.

Molecular Properties

• Compound Name: ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
• PubChem CID: 166038781
• Molecular Formula: C22H17F6N5O4S2
• Molecular Weight: 593.53 g/mol
• Exact Mass: 593.06
• IUPAC Name: ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
• SMILES: CCN=S(=O)(c1ccc2oc(-c3ncc(-c4nccc(C(F)(F)F)n4)cc3S(=O)(=O)CC)nc2c1)C(F)(F)F
• InChI: InChI=1S/C22H17F6N5O4S2/c1-3-31-39(36,22(26,27)28)13-5-6-15-14(10-13)32-20(37-15)18-16(38(34,35)4-2)9-12(11-30-18)19-29-8-7-17(33-19)21(23,24)25/h5-11H,3-4H2,1-2H3
• InChIKey: NZQQPWUKBVOAIE-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 128.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?

The IUPAC name of ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane (CID 166038781) is ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane.

What is the SMILES notation for ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?

The canonical SMILES for ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane is CCN=S(=O)(c1ccc2oc(-c3ncc(-c4nccc(C(F)(F)F)n4)cc3S(=O)(=O)CC)nc2c1)C(F)(F)F.

What is the InChIKey of ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?

The InChIKey is NZQQPWUKBVOAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6N5O4S2/c1-3-31-39(36,22(26,27)28)13-5-6-15-14(10-13)32-20(37-15)18-16(38(34,35)4-2)9-12(11-30-18)19-29-8-7-17(33-19)21(23,24)25/h5-11H,3-4H2,1-2H3.

What are the key properties of ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?

ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane has a molecular weight of 593.53 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethylimino-[2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)pyrimidin-2-yl]-2-pyridinyl]-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane is sourced from PubChem (CID 166038781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).