(2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

C16H12F3N3OS — CID 95989266

IUPAC(2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESO=C1N[C@@](c2ccccc2)(C(F)(F)F)N[C@@H]2Sc3ccccc3N12
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)15(10-6-2-1-3-7-10)20-13(23)22-11-8-4-5-9-12(11)24-14(22)21-15/h1-9,14,21H,(H,20,23)/t14-,15+/m0/s1
InChIKeyYVBJJKXAZWEZSC-LSDHHAIUSA-N
MW351.35 g/mol
LogP3.61
Rot. Bonds1

About (2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one

(2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (PubChem CID 95989266) has the molecular formula C16H12F3N3OS and a molecular weight of 351.35 g/mol. Its IUPAC name is (2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.

Molecular Properties

Compound Name(2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
PubChem CID95989266
Molecular FormulaC16H12F3N3OS
Molecular Weight351.35 g/mol
Exact Mass351.07
IUPAC Name(2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one
SMILESO=C1N[C@@](c2ccccc2)(C(F)(F)F)N[C@@H]2Sc3ccccc3N12
InChIInChI=1S/C16H12F3N3OS/c17-16(18,19)15(10-6-2-1-3-7-10)20-13(23)22-11-8-4-5-9-12(11)24-14(22)21-15/h1-9,14,21H,(H,20,23)/t14-,15+/m0/s1
InChIKeyYVBJJKXAZWEZSC-LSDHHAIUSA-N
XLogP3.61
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(1S,1aR,6bR)-2-naphthalen-2-yl-1-phenyl-1-(trifluoromethyl)-1a,6b-dihydrocyclopropa[b]indole
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CID 95738694
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CID 6544231
10-phenyl-4a,10a-dihydrophenothiazine
CID 148719639
(4S)-6-tert-butyl-4-phenyl-4-(trifluoromethyl)-1,3-dihydro-1,3,5-triazin-5-ium-2-one
CID 2337435
2-chloro-4-hydroxy-1,4-benzothiazin-3-one
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Frequently Asked Questions

What is the IUPAC name of (2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The IUPAC name of (2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one (CID 95989266) is (2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one.
What is the SMILES notation for (2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The canonical SMILES for (2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is O=C1N[C@@](c2ccccc2)(C(F)(F)F)N[C@@H]2Sc3ccccc3N12.
What is the InChIKey of (2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
The InChIKey is YVBJJKXAZWEZSC-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H12F3N3OS/c17-16(18,19)15(10-6-2-1-3-7-10)20-13(23)22-11-8-4-5-9-12(11)24-14(22)21-15/h1-9,14,21H,(H,20,23)/t14-,15+/m0/s1.
What are the key properties of (2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one?
(2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one has a molecular weight of 351.35 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10aS)-2-phenyl-2-(trifluoromethyl)-3,10a-dihydro-1H-[1,3,5]triazino[2,1-b][1,3]benzothiazol-4-one is sourced from PubChem (CID 95989266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).