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

C21H18F3N5O4S2 — CID 166038806

IUPACethylimino-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
SMILESCCN=S(=O)(c1ccc2oc(-c3ncc(-c4ncccn4)cc3S(=O)(=O)CC)nc2c1)C(F)(F)F
InChIInChI=1S/C21H18F3N5O4S2/c1-3-28-35(32,21(22,23)24)14-6-7-16-15(11-14)29-20(33-16)18-17(34(30,31)4-2)10-13(12-27-18)19-25-8-5-9-26-19/h5-12H,3-4H2,1-2H3
InChIKeyDHPLDMWOPMTGMG-UHFFFAOYSA-N
MW525.53 g/mol
LogP4.51
Rot. Bonds6

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

ethylimino-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane (PubChem CID 166038806) has the molecular formula C21H18F3N5O4S2 and a molecular weight of 525.53 g/mol. Its IUPAC name is ethylimino-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane.

Molecular Properties

Compound Nameethylimino-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
PubChem CID166038806
Molecular FormulaC21H18F3N5O4S2
Molecular Weight525.53 g/mol
Exact Mass525.08
IUPAC Nameethylimino-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane
SMILESCCN=S(=O)(c1ccc2oc(-c3ncc(-c4ncccn4)cc3S(=O)(=O)CC)nc2c1)C(F)(F)F
InChIInChI=1S/C21H18F3N5O4S2/c1-3-28-35(32,21(22,23)24)14-6-7-16-15(11-14)29-20(33-16)18-17(34(30,31)4-2)10-13(12-27-18)19-25-8-5-9-26-19/h5-12H,3-4H2,1-2H3
InChIKeyDHPLDMWOPMTGMG-UHFFFAOYSA-N
XLogP4.51
TPSA128.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethylimino-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?
The IUPAC name of ethylimino-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane (CID 166038806) is ethylimino-[2-(3-ethylsulfonyl-5-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-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?
The canonical SMILES for ethylimino-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane is CCN=S(=O)(c1ccc2oc(-c3ncc(-c4ncccn4)cc3S(=O)(=O)CC)nc2c1)C(F)(F)F.
What is the InChIKey of ethylimino-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?
The InChIKey is DHPLDMWOPMTGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O4S2/c1-3-28-35(32,21(22,23)24)14-6-7-16-15(11-14)29-20(33-16)18-17(34(30,31)4-2)10-13(12-27-18)19-25-8-5-9-26-19/h5-12H,3-4H2,1-2H3.
What are the key properties of ethylimino-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane?
ethylimino-[2-(3-ethylsulfonyl-5-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane has a molecular weight of 525.53 g/mol, XLogP of 4.51, 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-pyrimidin-2-yl-2-pyridinyl)-1,3-benzoxazol-5-yl]-oxo-(trifluoromethyl)-λ6-sulfane is sourced from PubChem (CID 166038806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).