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

C12H10N4O4S — CID 2753577

IUPACN-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide
SMILESCC(=O)/N=c1\sc(C(C)=O)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4S/c1-7(17)11-14-15(12(21-11)13-8(2)18)9-5-3-4-6-10(9)16(19)20/h3-6H,1-2H3/b13-12-
InChIKeyACWNQVNHDPWUGU-SEYXRHQNSA-N
MW306.30 g/mol
LogP1.49
Rot. Bonds3

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

N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide (PubChem CID 2753577) has the molecular formula C12H10N4O4S and a molecular weight of 306.30 g/mol. Its IUPAC name is N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide.

Molecular Properties

Compound NameN-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide
PubChem CID2753577
Molecular FormulaC12H10N4O4S
Molecular Weight306.30 g/mol
Exact Mass306.04
IUPAC NameN-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide
SMILESCC(=O)/N=c1\sc(C(C)=O)nn1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4S/c1-7(17)11-14-15(12(21-11)13-8(2)18)9-5-3-4-6-10(9)16(19)20/h3-6H,1-2H3/b13-12-
InChIKeyACWNQVNHDPWUGU-SEYXRHQNSA-N
XLogP1.49
TPSA107.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide?
The IUPAC name of N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide (CID 2753577) is N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide.
What is the SMILES notation for N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide?
The canonical SMILES for N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide is CC(=O)/N=c1\sc(C(C)=O)nn1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide?
The InChIKey is ACWNQVNHDPWUGU-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H10N4O4S/c1-7(17)11-14-15(12(21-11)13-8(2)18)9-5-3-4-6-10(9)16(19)20/h3-6H,1-2H3/b13-12-.
What are the key properties of N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide?
N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide has a molecular weight of 306.30 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-3-(2-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]acetamide is sourced from PubChem (CID 2753577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).