N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C25H19Br2F6N3O6S2 — CID 166732295

IUPACN-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1.Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1
InChIInChI=1S/C13H6Br2F6N2O2S.C12H13NO4S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21;1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-3H,1H3,(H,23,24);2-6H,7-8H2,1H3,(H,13,14)
InChIKeyVKYSNVUOGNOUQF-UHFFFAOYSA-N
MW795.37 g/mol
LogP7.45
Rot. Bonds5

About N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 166732295) has the molecular formula C25H19Br2F6N3O6S2 and a molecular weight of 795.37 g/mol. Its IUPAC name is N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID166732295
Molecular FormulaC25H19Br2F6N3O6S2
Molecular Weight795.37 g/mol
Exact Mass792.90
IUPAC NameN-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1.Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1
InChIInChI=1S/C13H6Br2F6N2O2S.C12H13NO4S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21;1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-3H,1H3,(H,23,24);2-6H,7-8H2,1H3,(H,13,14)
InChIKeyVKYSNVUOGNOUQF-UHFFFAOYSA-N
XLogP7.45
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.37
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141449776
N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 58513026
6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide;6-methyl-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 68943193
N-benzyl-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 91573654
2-methyl-4-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazole-5-carboxamide
CID 1483657
2-methyl-N-(2-phenylethyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 90881118
N-(4-methoxyphenyl)-4,4-dioxo-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 39348528
N-[2-(4-fluorophenyl)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 21043952
4-methoxy-N-phenyl-6-[3-(trifluoromethoxy)phenoxy]pyridine-2-carboxamide
CID 15906599
N-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84555350
4-methyl-2-pyrimidin-2-yl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 55810916
2-(benzenesulfonamido)-4-methyl-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 16944408

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 166732295) is N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1.Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1.
What is the InChIKey of N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is VKYSNVUOGNOUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2F6N2O2S.C12H13NO4S/c1-4-22-10(12(16,17)18)9(26-4)11(24)23-8-6(14)2-5(3-7(8)15)25-13(19,20)21;1-9-11(18(15,16)8-7-17-9)12(14)13-10-5-3-2-4-6-10/h2-3H,1H3,(H,23,24);2-6H,7-8H2,1H3,(H,13,14).
What are the key properties of N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 795.37 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide;6-methyl-4,4-dioxo-N-phenyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 166732295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).