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

C16H13N3O3S — CID 694783

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H13N3O3S/c20-15(9-6-11-4-2-1-3-5-11)18-16-17-13-8-7-12(19(21)22)10-14(13)23-16/h1-5,7-8,10H,6,9H2,(H,17,18,20)
InChIKeyXNSDLFRYERGFET-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.78
Rot. Bonds5

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

N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide (PubChem CID 694783) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
PubChem CID694783
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H13N3O3S/c20-15(9-6-11-4-2-1-3-5-11)18-16-17-13-8-7-12(19(21)22)10-14(13)23-16/h1-5,7-8,10H,6,9H2,(H,17,18,20)
InChIKeyXNSDLFRYERGFET-UHFFFAOYSA-N
XLogP3.78
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.78
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'}

Analyze N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
N-(6-methyl-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 682912
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-phenylpropanamide
CID 3472361
N-(6-phenoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 7948419
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 4129775
N-[(1R)-3-[(6-nitro-1,3-benzothiazol-2-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 1135920
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 23740962
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
3-benzamido-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 1308942

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide (CID 694783) is N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The InChIKey is XNSDLFRYERGFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-15(9-6-11-4-2-1-3-5-11)18-16-17-13-8-7-12(19(21)22)10-14(13)23-16/h1-5,7-8,10H,6,9H2,(H,17,18,20).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide has a molecular weight of 327.37 g/mol, XLogP of 3.78, 5 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)-3-phenylpropanamide is sourced from PubChem (CID 694783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).