5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide

C12H12BrN3O3S — CID 107908064

IUPAC5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
SMILESO=C(CCCCBr)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H12BrN3O3S/c13-6-2-1-3-11(17)15-12-14-9-5-4-8(16(18)19)7-10(9)20-12/h4-5,7H,1-3,6H2,(H,14,15,17)
InChIKeyJSICHUXBWNUVBO-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.71
Rot. Bonds6

About 5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide

5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide (PubChem CID 107908064) has the molecular formula C12H12BrN3O3S and a molecular weight of 358.22 g/mol. Its IUPAC name is 5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide.

Molecular Properties

Compound Name5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
PubChem CID107908064
Molecular FormulaC12H12BrN3O3S
Molecular Weight358.22 g/mol
Exact Mass356.98
IUPAC Name5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
SMILESO=C(CCCCBr)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C12H12BrN3O3S/c13-6-2-1-3-11(17)15-12-14-9-5-4-8(16(18)19)7-10(9)20-12/h4-5,7H,1-3,6H2,(H,14,15,17)
InChIKeyJSICHUXBWNUVBO-UHFFFAOYSA-N
XLogP3.71
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(pentanoylamino)benzamide
CID 2955168
4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 19202309
3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 4129775
N-(5-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 16850497
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 2072077
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 41323629
1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide?
The IUPAC name of 5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide (CID 107908064) is 5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide.
What is the SMILES notation for 5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide?
The canonical SMILES for 5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide is O=C(CCCCBr)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide?
The InChIKey is JSICHUXBWNUVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3S/c13-6-2-1-3-11(17)15-12-14-9-5-4-8(16(18)19)7-10(9)20-12/h4-5,7H,1-3,6H2,(H,14,15,17).
What are the key properties of 5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide?
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide has a molecular weight of 358.22 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide is sourced from PubChem (CID 107908064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).