N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C13H11F3N4O4S — CID 141373218

IUPACN-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc([N+](=O)[O-])c(NC(=O)c2sc(C)nc2C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4O4S/c1-3-24-8-5-4-7(20(22)23)11(18-8)19-12(21)9-10(13(14,15)16)17-6(2)25-9/h4-5H,3H2,1-2H3,(H,18,19,21)
InChIKeyXHOSEYVLXWENAG-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.42
Rot. Bonds5

About N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 141373218) has the molecular formula C13H11F3N4O4S and a molecular weight of 376.32 g/mol. Its IUPAC name is N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID141373218
Molecular FormulaC13H11F3N4O4S
Molecular Weight376.32 g/mol
Exact Mass376.05
IUPAC NameN-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc([N+](=O)[O-])c(NC(=O)c2sc(C)nc2C(F)(F)F)n1
InChIInChI=1S/C13H11F3N4O4S/c1-3-24-8-5-4-7(20(22)23)11(18-8)19-12(21)9-10(13(14,15)16)17-6(2)25-9/h4-5H,3H2,1-2H3,(H,18,19,21)
InChIKeyXHOSEYVLXWENAG-UHFFFAOYSA-N
XLogP3.42
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 141373218) is N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CCOc1ccc([N+](=O)[O-])c(NC(=O)c2sc(C)nc2C(F)(F)F)n1.
What is the InChIKey of N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is XHOSEYVLXWENAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4S/c1-3-24-8-5-4-7(20(22)23)11(18-8)19-12(21)9-10(13(14,15)16)17-6(2)25-9/h4-5H,3H2,1-2H3,(H,18,19,21).
What are the key properties of N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 376.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 141373218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).