N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

C10H9N3O3S — CID 731720

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESCCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C10H9N3O3S/c1-2-9(14)12-10-11-7-4-3-6(13(15)16)5-8(7)17-10/h3-5H,2H2,1H3,(H,11,12,14)
InChIKeyGDPVJQARGAXYQT-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.55
Rot. Bonds3

About N-(6-nitro-1,3-benzothiazol-2-yl)propanamide

N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (PubChem CID 731720) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)propanamide
PubChem CID731720
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)propanamide
SMILESCCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C10H9N3O3S/c1-2-9(14)12-10-11-7-4-3-6(13(15)16)5-8(7)17-10/h3-5H,2H2,1H3,(H,11,12,14)
InChIKeyGDPVJQARGAXYQT-UHFFFAOYSA-N
XLogP2.55
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.55
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-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)propanamide (CID 731720) is N-(6-nitro-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is CCC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is GDPVJQARGAXYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c1-2-9(14)12-10-11-7-4-3-6(13(15)16)5-8(7)17-10/h3-5H,2H2,1H3,(H,11,12,14).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)propanamide?
N-(6-nitro-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 251.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 731720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).