N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide

C12H11N3O3S — CID 2905052

IUPACN-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H11N3O3S/c16-10(7-6-9-4-2-1-3-5-9)14-12-13-8-11(19-12)15(17)18/h1-5,8H,6-7H2,(H,13,14,16)
InChIKeyYSUBAKMTZJCMPW-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.62
Rot. Bonds5

About N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide

N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide (PubChem CID 2905052) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide
PubChem CID2905052
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC NameN-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C12H11N3O3S/c16-10(7-6-9-4-2-1-3-5-9)14-12-13-8-11(19-12)15(17)18/h1-5,8H,6-7H2,(H,13,14,16)
InChIKeyYSUBAKMTZJCMPW-UHFFFAOYSA-N
XLogP2.62
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.62
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-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide (CID 2905052) is N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide?
The InChIKey is YSUBAKMTZJCMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c16-10(7-6-9-4-2-1-3-5-9)14-12-13-8-11(19-12)15(17)18/h1-5,8H,6-7H2,(H,13,14,16).
What are the key properties of N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide?
N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide has a molecular weight of 277.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-nitro-1,3-thiazol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 2905052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).