2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C12H9F3N4O3S — CID 141373186

IUPAC2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCc1nc(C(F)(F)F)c(C(=O)Nc2ncccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H9F3N4O3S/c1-2-7-17-9(12(13,14)15)8(23-7)11(20)18-10-6(19(21)22)4-3-5-16-10/h3-5H,2H2,1H3,(H,16,18,20)
InChIKeyDSSMHIBISUTSCW-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.28
Rot. Bonds4

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

2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 141373186) has the molecular formula C12H9F3N4O3S and a molecular weight of 346.29 g/mol. Its IUPAC name is 2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID141373186
Molecular FormulaC12H9F3N4O3S
Molecular Weight346.29 g/mol
Exact Mass346.03
IUPAC Name2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCCc1nc(C(F)(F)F)c(C(=O)Nc2ncccc2[N+](=O)[O-])s1
InChIInChI=1S/C12H9F3N4O3S/c1-2-7-17-9(12(13,14)15)8(23-7)11(20)18-10-6(19(21)22)4-3-5-16-10/h3-5H,2H2,1H3,(H,16,18,20)
InChIKeyDSSMHIBISUTSCW-UHFFFAOYSA-N
XLogP3.28
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 141373186) is 2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CCc1nc(C(F)(F)F)c(C(=O)Nc2ncccc2[N+](=O)[O-])s1.
What is the InChIKey of 2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is DSSMHIBISUTSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3S/c1-2-7-17-9(12(13,14)15)8(23-7)11(20)18-10-6(19(21)22)4-3-5-16-10/h3-5H,2H2,1H3,(H,16,18,20).
What are the key properties of 2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 346.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(3-nitro-2-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 141373186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).