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

C12H9F3N4O4S — CID 141373213

IUPACN-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc([N+](=O)[O-])c(NC(=O)c2sc(C)nc2C(F)(F)F)n1
InChIInChI=1S/C12H9F3N4O4S/c1-5-16-9(12(13,14)15)8(24-5)11(20)18-10-6(19(21)22)3-4-7(17-10)23-2/h3-4H,1-2H3,(H,17,18,20)
InChIKeyMMEAHKPQQDZTCJ-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.03
Rot. Bonds4

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

N-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 141373213) has the molecular formula C12H9F3N4O4S and a molecular weight of 362.29 g/mol. Its IUPAC name is N-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID141373213
Molecular FormulaC12H9F3N4O4S
Molecular Weight362.29 g/mol
Exact Mass362.03
IUPAC NameN-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCOc1ccc([N+](=O)[O-])c(NC(=O)c2sc(C)nc2C(F)(F)F)n1
InChIInChI=1S/C12H9F3N4O4S/c1-5-16-9(12(13,14)15)8(24-5)11(20)18-10-6(19(21)22)3-4-7(17-10)23-2/h3-4H,1-2H3,(H,17,18,20)
InChIKeyMMEAHKPQQDZTCJ-UHFFFAOYSA-N
XLogP3.03
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.03
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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Related Compounds

N-(6-amino-5-nitropyridin-2-yl)-2-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 86281251
6-ethoxy-N-ethyl-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3-nitropyridin-2-amine
CID 117876395
N-ethyl-6-methoxy-N-[[2-methyl-4-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3-nitropyridin-2-amine
CID 117876406
N-(6-amino-5-nitropyridin-2-yl)-2-ethyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373176
N-(6-amino-5-nitropyridin-2-yl)-2-ethoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373183
N-(6-amino-5-nitropyridin-2-yl)-2-methoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373189
N-(6-amino-5-nitropyridin-2-yl)-2-propyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373192
N-(6-methoxy-5-nitropyridin-2-yl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373202
N-(6-amino-3-nitropyridin-2-yl)-2-methoxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373204
N-(6-ethoxy-3-nitropyridin-2-yl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373218
2-methyl-N-(6-methyl-3-nitropyridin-2-yl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373222
N-(6-amino-5-nitropyridin-2-yl)-2-propan-2-yloxy-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 141373237

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 141373213) is N-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is COc1ccc([N+](=O)[O-])c(NC(=O)c2sc(C)nc2C(F)(F)F)n1.
What is the InChIKey of N-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is MMEAHKPQQDZTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O4S/c1-5-16-9(12(13,14)15)8(24-5)11(20)18-10-6(19(21)22)3-4-7(17-10)23-2/h3-4H,1-2H3,(H,17,18,20).
What are the key properties of N-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 362.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 141373213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).