(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one

C13H12F3N3OS — CID 752146

IUPAC(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
SMILESCc1ccc([C@]2(C(F)(F)F)NC(=O)N3CCN=C3S2)cc1
InChIInChI=1S/C13H12F3N3OS/c1-8-2-4-9(5-3-8)12(13(14,15)16)18-10(20)19-7-6-17-11(19)21-12/h2-5H,6-7H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyHWFTUIRIFYUDPU-LBPRGKRZSA-N
MW315.32 g/mol
LogP2.84
Rot. Bonds1

About (2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one

(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one (PubChem CID 752146) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
PubChem CID752146
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one
SMILESCc1ccc([C@]2(C(F)(F)F)NC(=O)N3CCN=C3S2)cc1
InChIInChI=1S/C13H12F3N3OS/c1-8-2-4-9(5-3-8)12(13(14,15)16)18-10(20)19-7-6-17-11(19)21-12/h2-5H,6-7H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyHWFTUIRIFYUDPU-LBPRGKRZSA-N
XLogP2.84
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one?
The IUPAC name of (2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one (CID 752146) is (2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one.
What is the SMILES notation for (2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one?
The canonical SMILES for (2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one is Cc1ccc([C@]2(C(F)(F)F)NC(=O)N3CCN=C3S2)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one?
The InChIKey is HWFTUIRIFYUDPU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-8-2-4-9(5-3-8)12(13(14,15)16)18-10(20)19-7-6-17-11(19)21-12/h2-5H,6-7H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one?
(2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one has a molecular weight of 315.32 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)-2-(trifluoromethyl)-6,7-dihydro-3H-imidazo[2,1-b][1,3,5]thiadiazin-4-one is sourced from PubChem (CID 752146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).