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

C14H15N3O3S — CID 5186849

IUPAC4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C14H15N3O3S/c1-14(2,3)10-6-4-9(5-7-10)12(18)16-13-15-8-11(21-13)17(19)20/h4-8H,1-3H3,(H,15,16,18)
InChIKeyQUEYTGPGMOVNJK-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.60
Rot. Bonds3

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

4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 5186849) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
PubChem CID5186849
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C14H15N3O3S/c1-14(2,3)10-6-4-9(5-7-10)12(18)16-13-15-8-11(21-13)17(19)20/h4-8H,1-3H3,(H,15,16,18)
InChIKeyQUEYTGPGMOVNJK-UHFFFAOYSA-N
XLogP3.60
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.60
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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Related Compounds

N-2-Thiazolylbenzamide
CID 569547
N-(5-nitro-2-thiazolyl)benzamide
CID 47359
4-Nitro-N-(2-thiazolyl)benzamide
CID 230363
4-Methyl-N-(1,3-thiazol-2-yl)benzamide
CID 576955
Benzamide, 3,4-dichloro-N-(5-nitro-2-thiazolyl)-
CID 112302
4-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 2853283
2-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3113441
2-(4-methylphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 2939776
3-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 298930
N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide
CID 2905052
N-(5-Nitrothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 4328817
N-(2,2-Dimethyl-propyl)-N'-thiazol-2-yl-terephthalamide
CID 51050123

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide (CID 5186849) is 4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The InChIKey is QUEYTGPGMOVNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-14(2,3)10-6-4-9(5-7-10)12(18)16-13-15-8-11(21-13)17(19)20/h4-8H,1-3H3,(H,15,16,18).
What are the key properties of 4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 305.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 5186849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).