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

C10H5BrF3N5O3S — CID 141373170

IUPACN-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(NC(=O)c2sc(Br)nc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H5BrF3N5O3S/c11-9-18-6(10(12,13)14)5(23-9)8(20)17-4-2-1-3(19(21)22)7(15)16-4/h1-2H,(H3,15,16,17,20)
InChIKeyXJWYQXVOQIPWIC-UHFFFAOYSA-N
MW412.15 g/mol
LogP3.06
Rot. Bonds3

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

N-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 141373170) has the molecular formula C10H5BrF3N5O3S and a molecular weight of 412.15 g/mol. Its IUPAC name is N-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID141373170
Molecular FormulaC10H5BrF3N5O3S
Molecular Weight412.15 g/mol
Exact Mass410.92
IUPAC NameN-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(NC(=O)c2sc(Br)nc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H5BrF3N5O3S/c11-9-18-6(10(12,13)14)5(23-9)8(20)17-4-2-1-3(19(21)22)7(15)16-4/h1-2H,(H3,15,16,17,20)
InChIKeyXJWYQXVOQIPWIC-UHFFFAOYSA-N
XLogP3.06
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 53.06
H-Bond Donors ≤ 52
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-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 141373170) is N-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Nc1nc(NC(=O)c2sc(Br)nc2C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is XJWYQXVOQIPWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3N5O3S/c11-9-18-6(10(12,13)14)5(23-9)8(20)17-4-2-1-3(19(21)22)7(15)16-4/h1-2H,(H3,15,16,17,20).
What are the key properties of N-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 412.15 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-5-nitro-2-pyridinyl)-2-bromo-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 141373170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).