(2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

C18H14F3N3O3S2 — CID 2319849

IUPAC(2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc([C@@]2(C(F)(F)F)N=C3Sc4cc(S(C)(=O)=O)ccc4N3C(=O)N2)cc1
InChIInChI=1S/C18H14F3N3O3S2/c1-10-3-5-11(6-4-10)17(18(19,20)21)22-15(25)24-13-8-7-12(29(2,26)27)9-14(13)28-16(24)23-17/h3-9H,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyUIUBOYHATMFTLG-KRWDZBQOSA-N
MW441.46 g/mol
LogP3.81
Rot. Bonds2

About (2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

(2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2319849) has the molecular formula C18H14F3N3O3S2 and a molecular weight of 441.46 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
PubChem CID2319849
Molecular FormulaC18H14F3N3O3S2
Molecular Weight441.46 g/mol
Exact Mass441.04
IUPAC Name(2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc([C@@]2(C(F)(F)F)N=C3Sc4cc(S(C)(=O)=O)ccc4N3C(=O)N2)cc1
InChIInChI=1S/C18H14F3N3O3S2/c1-10-3-5-11(6-4-10)17(18(19,20)21)22-15(25)24-13-8-7-12(29(2,26)27)9-14(13)28-16(24)23-17/h3-9H,1-2H3,(H,22,25)/t17-/m0/s1
InChIKeyUIUBOYHATMFTLG-KRWDZBQOSA-N
XLogP3.81
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of (2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (CID 2319849) is (2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for (2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for (2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is Cc1ccc([C@@]2(C(F)(F)F)N=C3Sc4cc(S(C)(=O)=O)ccc4N3C(=O)N2)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is UIUBOYHATMFTLG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14F3N3O3S2/c1-10-3-5-11(6-4-10)17(18(19,20)21)22-15(25)24-13-8-7-12(29(2,26)27)9-14(13)28-16(24)23-17/h3-9H,1-2H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
(2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 441.46 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)-8-methylsulfonyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2319849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).