N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C13H6Br2F6N2O4S2 — CID 141449776

IUPACN-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCS(=O)(=O)c1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1
InChIInChI=1S/C13H6Br2F6N2O4S2/c1-29(25,26)11-23-9(12(16,17)18)8(28-11)10(24)22-7-5(14)2-4(3-6(7)15)27-13(19,20)21/h2-3H,1H3,(H,22,24)
InChIKeyWGPVOWLPVVTXFX-UHFFFAOYSA-N
MW592.13 g/mol
LogP5.24
Rot. Bonds4

About N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 141449776) has the molecular formula C13H6Br2F6N2O4S2 and a molecular weight of 592.13 g/mol. Its IUPAC name is N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID141449776
Molecular FormulaC13H6Br2F6N2O4S2
Molecular Weight592.13 g/mol
Exact Mass589.80
IUPAC NameN-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCS(=O)(=O)c1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1
InChIInChI=1S/C13H6Br2F6N2O4S2/c1-29(25,26)11-23-9(12(16,17)18)8(28-11)10(24)22-7-5(14)2-4(3-6(7)15)27-13(19,20)21/h2-3H,1H3,(H,22,24)
InChIKeyWGPVOWLPVVTXFX-UHFFFAOYSA-N
XLogP5.24
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.13
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 141449776) is N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CS(=O)(=O)c1nc(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-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is WGPVOWLPVVTXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Br2F6N2O4S2/c1-29(25,26)11-23-9(12(16,17)18)8(28-11)10(24)22-7-5(14)2-4(3-6(7)15)27-13(19,20)21/h2-3H,1H3,(H,22,24).
What are the key properties of N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 592.13 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dibromo-4-(trifluoromethoxy)phenyl]-2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 141449776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).