N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C13H9Br2F3N2OS — CID 58513026

IUPACN-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1cc(Br)c(NC(=O)c2sc(C)nc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C13H9Br2F3N2OS/c1-5-3-7(14)9(8(15)4-5)20-12(21)10-11(13(16,17)18)19-6(2)22-10/h3-4H,1-2H3,(H,20,21)
InChIKeyNRQTWIYWPPZYCX-UHFFFAOYSA-N
MW458.10 g/mol
LogP5.56
Rot. Bonds2

About N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 58513026) has the molecular formula C13H9Br2F3N2OS and a molecular weight of 458.10 g/mol. Its IUPAC name is N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID58513026
Molecular FormulaC13H9Br2F3N2OS
Molecular Weight458.10 g/mol
Exact Mass455.88
IUPAC NameN-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1cc(Br)c(NC(=O)c2sc(C)nc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C13H9Br2F3N2OS/c1-5-3-7(14)9(8(15)4-5)20-12(21)10-11(13(16,17)18)19-6(2)22-10/h3-4H,1-2H3,(H,20,21)
InChIKeyNRQTWIYWPPZYCX-UHFFFAOYSA-N
XLogP5.56
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.10
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 58513026) is N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1cc(Br)c(NC(=O)c2sc(C)nc2C(F)(F)F)c(Br)c1.
What is the InChIKey of N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is NRQTWIYWPPZYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2F3N2OS/c1-5-3-7(14)9(8(15)4-5)20-12(21)10-11(13(16,17)18)19-6(2)22-10/h3-4H,1-2H3,(H,20,21).
What are the key properties of N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 458.10 g/mol, XLogP of 5.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dibromo-4-methylphenyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 58513026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).