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

C14H14N4O4S — CID 4198371

IUPACN-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(C=Cc2ccccc2[N+](=O)[O-])S1
InChIInChI=1S/C14H14N4O4S/c1-9(19)15-14-16-17(10(2)20)13(23-14)8-7-11-5-3-4-6-12(11)18(21)22/h3-8,13H,1-2H3,(H,15,16,19)
InChIKeyFOHIMKYIDUECQH-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.94
Rot. Bonds3

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

N-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 4198371) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is N-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID4198371
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC NameN-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(C=Cc2ccccc2[N+](=O)[O-])S1
InChIInChI=1S/C14H14N4O4S/c1-9(19)15-14-16-17(10(2)20)13(23-14)8-7-11-5-3-4-6-12(11)18(21)22/h3-8,13H,1-2H3,(H,15,16,19)
InChIKeyFOHIMKYIDUECQH-UHFFFAOYSA-N
XLogP1.94
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 4198371) is N-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(C=Cc2ccccc2[N+](=O)[O-])S1.
What is the InChIKey of N-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is FOHIMKYIDUECQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-9(19)15-14-16-17(10(2)20)13(23-14)8-7-11-5-3-4-6-12(11)18(21)22/h3-8,13H,1-2H3,(H,15,16,19).
What are the key properties of N-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 334.36 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-[2-(2-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 4198371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).