N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide

C11H6F3N3O3S — CID 129396559

IUPACN-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H6F3N3O3S/c12-11(13,14)7-3-1-6(2-4-7)9(18)16-10-15-5-8(21-10)17(19)20/h1-5H,(H,15,16,18)
InChIKeyHKCGJKNZQDBZFT-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.32
Rot. Bonds3

About N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide

N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide (PubChem CID 129396559) has the molecular formula C11H6F3N3O3S and a molecular weight of 317.25 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
PubChem CID129396559
Molecular FormulaC11H6F3N3O3S
Molecular Weight317.25 g/mol
Exact Mass317.01
IUPAC NameN-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H6F3N3O3S/c12-11(13,14)7-3-1-6(2-4-7)9(18)16-10-15-5-8(21-10)17(19)20/h1-5H,(H,15,16,18)
InChIKeyHKCGJKNZQDBZFT-UHFFFAOYSA-N
XLogP3.32
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide (CID 129396559) is N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide is O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is HKCGJKNZQDBZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O3S/c12-11(13,14)7-3-1-6(2-4-7)9(18)16-10-15-5-8(21-10)17(19)20/h1-5H,(H,15,16,18).
What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide?
N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 317.25 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 129396559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).