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

C11H6BrF3N4O3S — CID 141373178

IUPACN-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2nc(Br)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H6BrF3N4O3S/c1-4-16-8(11(13,14)15)7(23-4)10(20)18-9-5(19(21)22)2-3-6(12)17-9/h2-3H,1H3,(H,17,18,20)
InChIKeySRTPLLOVSLENQA-UHFFFAOYSA-N
MW411.16 g/mol
LogP3.79
Rot. Bonds3

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

N-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 141373178) has the molecular formula C11H6BrF3N4O3S and a molecular weight of 411.16 g/mol. Its IUPAC name is N-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID141373178
Molecular FormulaC11H6BrF3N4O3S
Molecular Weight411.16 g/mol
Exact Mass409.93
IUPAC NameN-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2nc(Br)ccc2[N+](=O)[O-])s1
InChIInChI=1S/C11H6BrF3N4O3S/c1-4-16-8(11(13,14)15)7(23-4)10(20)18-9-5(19(21)22)2-3-6(12)17-9/h2-3H,1H3,(H,17,18,20)
InChIKeySRTPLLOVSLENQA-UHFFFAOYSA-N
XLogP3.79
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 141373178) is N-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2nc(Br)ccc2[N+](=O)[O-])s1.
What is the InChIKey of N-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is SRTPLLOVSLENQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF3N4O3S/c1-4-16-8(11(13,14)15)7(23-4)10(20)18-9-5(19(21)22)2-3-6(12)17-9/h2-3H,1H3,(H,17,18,20).
What are the key properties of N-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 411.16 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 141373178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).