(2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

C17H12F3N3OS — CID 2324102

IUPAC(2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc2c(c1)SC1=N[C@](c3ccccc3)(C(F)(F)F)NC(=O)N12
InChIInChI=1S/C17H12F3N3OS/c1-10-7-8-12-13(9-10)25-15-22-16(17(18,19)20,21-14(24)23(12)15)11-5-3-2-4-6-11/h2-9H,1H3,(H,21,24)/t16-/m1/s1
InChIKeyLZXZFWUIOLLEKE-MRXNPFEDSA-N
MW363.36 g/mol
LogP4.40
Rot. Bonds1

About (2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

(2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (PubChem CID 2324102) has the molecular formula C17H12F3N3OS and a molecular weight of 363.36 g/mol. Its IUPAC name is (2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name(2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
PubChem CID2324102
Molecular FormulaC17H12F3N3OS
Molecular Weight363.36 g/mol
Exact Mass363.07
IUPAC Name(2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESCc1ccc2c(c1)SC1=N[C@](c3ccccc3)(C(F)(F)F)NC(=O)N12
InChIInChI=1S/C17H12F3N3OS/c1-10-7-8-12-13(9-10)25-15-22-16(17(18,19)20,21-14(24)23(12)15)11-5-3-2-4-6-11/h2-9H,1H3,(H,21,24)/t16-/m1/s1
InChIKeyLZXZFWUIOLLEKE-MRXNPFEDSA-N
XLogP4.40
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of (2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (CID 2324102) is (2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for (2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for (2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is Cc1ccc2c(c1)SC1=N[C@](c3ccccc3)(C(F)(F)F)NC(=O)N12.
What is the InChIKey of (2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is LZXZFWUIOLLEKE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H12F3N3OS/c1-10-7-8-12-13(9-10)25-15-22-16(17(18,19)20,21-14(24)23(12)15)11-5-3-2-4-6-11/h2-9H,1H3,(H,21,24)/t16-/m1/s1.
What are the key properties of (2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
(2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 363.36 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-methyl-2-phenyl-2-(trifluoromethyl)-3H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 2324102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).