(4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one

C12H8Cl3N3OS — CID 825486

IUPAC(4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one
SMILESO=C1N=C2SC=CN2[C@@](c2ccccc2)(C(Cl)(Cl)Cl)N1
InChIInChI=1S/C12H8Cl3N3OS/c13-12(14,15)11(8-4-2-1-3-5-8)17-9(19)16-10-18(11)6-7-20-10/h1-7H,(H,17,19)/t11-/m0/s1
InChIKeyJAXJIIMLYLCPAI-NSHDSACASA-N
MW348.64 g/mol
LogP3.81
Rot. Bonds1

About (4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one

(4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one (PubChem CID 825486) has the molecular formula C12H8Cl3N3OS and a molecular weight of 348.64 g/mol. Its IUPAC name is (4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name(4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one
PubChem CID825486
Molecular FormulaC12H8Cl3N3OS
Molecular Weight348.64 g/mol
Exact Mass346.95
IUPAC Name(4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one
SMILESO=C1N=C2SC=CN2[C@@](c2ccccc2)(C(Cl)(Cl)Cl)N1
InChIInChI=1S/C12H8Cl3N3OS/c13-12(14,15)11(8-4-2-1-3-5-8)17-9(19)16-10-18(11)6-7-20-10/h1-7H,(H,17,19)/t11-/m0/s1
InChIKeyJAXJIIMLYLCPAI-NSHDSACASA-N
XLogP3.81
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.64
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-phenyl-2-(trifluoromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-4-one
CID 6544231
7-iodo-4-phenyl-4-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazin-2-one
CID 4829295
3-bromo-5-methyl-5-phenylimidazolidine-2,4-dione
CID 4609446
5,5-diphenyl-4H-1,2,4-triazine-3,6-dione
CID 69187699
2-[(4R)-1-methyl-2,5-dioxo-4-phenylimidazolidin-4-yl]ethylazanium chloride
CID 10612066
1,2,3,4,5,6,7,8,9,10-decakis-phenylhexacyclo[4.4.0.02,5.03,9.04,8.07,10]decane
CID 132561908
sodium;5,5-diphenylimidazolidine-2,4-dione;hydride
CID 154804358
(4R,5R)-4,5-dihydroxy-4,5-diphenylimidazolidin-2-one
CID 729895
3-tert-butyl-5,5-diphenylimidazolidine-2,4-dione
CID 13403875
8,10-dimethyl-4-phenyl-1,3,8,10-tetrazaspiro[5.5]undec-3-ene-2,7,9,11-tetrone
CID 102396174
chloromethane;3,3-diphenyl-5-(pyrazol-1-ylmethyl)oxolan-2-one;hydrate
CID 67925219
1,1'-biphenyl;5,5-diphenylimidazolidine-2,4-dione
CID 70574558

Frequently Asked Questions

What is the IUPAC name of (4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one?
The IUPAC name of (4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one (CID 825486) is (4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for (4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one?
The canonical SMILES for (4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one is O=C1N=C2SC=CN2[C@@](c2ccccc2)(C(Cl)(Cl)Cl)N1.
What is the InChIKey of (4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one?
The InChIKey is JAXJIIMLYLCPAI-NSHDSACASA-N. The full InChI is InChI=1S/C12H8Cl3N3OS/c13-12(14,15)11(8-4-2-1-3-5-8)17-9(19)16-10-18(11)6-7-20-10/h1-7H,(H,17,19)/t11-/m0/s1.
What are the key properties of (4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one?
(4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one has a molecular weight of 348.64 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-phenyl-4-(trichloromethyl)-3H-[1,3]thiazolo[3,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 825486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).