N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide

C10H8N4O3S — CID 537952

IUPACN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15)
InChIKeyKTJUGKNFZGGFIC-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.07
Rot. Bonds3

About N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide

N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 537952) has the molecular formula C10H8N4O3S and a molecular weight of 264.27 g/mol. Its IUPAC name is N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID537952
Molecular FormulaC10H8N4O3S
Molecular Weight264.27 g/mol
Exact Mass264.03
IUPAC NameN-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15)
InChIKeyKTJUGKNFZGGFIC-UHFFFAOYSA-N
XLogP2.07
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1,3,4-Thiadiazole, 2-amino-5-(p-nitrophenyl)-
CID 96637
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-nitrophenyl)acetamide
CID 897696
N-{5-[2-(3-nitrophenyl)vinyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 5734843
N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-4-nitro-benzamide
CID 684707
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 777656
N-(5-isobutyl-1,3,4-thiadiazol-2-yl)-2-(2-nitrophenyl)acetamide
CID 697552
4-nitro-N-(5-tert-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 842240
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-(2-nitrophenyl)acetamide
CID 897678
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 1246384
1-[5-(4-Nitrobenzyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea
CID 1367537
2-Methoxy-N-methyl-N-[5-(4-nitro-phenyl)-[1,3,4]thiadiazol-2-yl]-acetamide
CID 1447022
4-nitro-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675834

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 537952) is N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(-c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is KTJUGKNFZGGFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3S/c1-6(15)11-10-13-12-9(18-10)7-2-4-8(5-3-7)14(16)17/h2-5H,1H3,(H,11,13,15).
What are the key properties of N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 264.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 537952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).