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

C10H6BrN3O3S — CID 3113434

IUPAC4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(Br)cc1
InChIInChI=1S/C10H6BrN3O3S/c11-7-3-1-6(2-4-7)9(15)13-10-12-5-8(18-10)14(16)17/h1-5H,(H,12,13,15)
InChIKeyVCZVHZPWLCAKEQ-UHFFFAOYSA-N
MW328.15 g/mol
LogP3.07
Rot. Bonds3

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

4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 3113434) has the molecular formula C10H6BrN3O3S and a molecular weight of 328.15 g/mol. Its IUPAC name is 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
PubChem CID3113434
Molecular FormulaC10H6BrN3O3S
Molecular Weight328.15 g/mol
Exact Mass326.93
IUPAC Name4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(Br)cc1
InChIInChI=1S/C10H6BrN3O3S/c11-7-3-1-6(2-4-7)9(15)13-10-12-5-8(18-10)14(16)17/h1-5H,(H,12,13,15)
InChIKeyVCZVHZPWLCAKEQ-UHFFFAOYSA-N
XLogP3.07
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 53.07
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 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide (CID 3113434) is 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide is O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The InChIKey is VCZVHZPWLCAKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O3S/c11-7-3-1-6(2-4-7)9(15)13-10-12-5-8(18-10)14(16)17/h1-5H,(H,12,13,15).
What are the key properties of 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 328.15 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 3113434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).