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

C19H16N6O3S2 — CID 23905828

IUPACN-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)s2)c1C
InChIInChI=1S/C19H16N6O3S2/c1-11-4-3-5-15(12(11)2)22-18-23-24-19(30-18)29-10-17(26)21-16-7-6-14(25(27)28)8-13(16)9-20/h3-8H,10H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyLKSQLQIBSVOENX-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.41
Rot. Bonds7

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

N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 23905828) has the molecular formula C19H16N6O3S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID23905828
Molecular FormulaC19H16N6O3S2
Molecular Weight440.51 g/mol
Exact Mass440.07
IUPAC NameN-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)s2)c1C
InChIInChI=1S/C19H16N6O3S2/c1-11-4-3-5-15(12(11)2)22-18-23-24-19(30-18)29-10-17(26)21-16-7-6-14(25(27)28)8-13(16)9-20/h3-8H,10H2,1-2H3,(H,21,26)(H,22,23)
InChIKeyLKSQLQIBSVOENX-UHFFFAOYSA-N
XLogP4.41
TPSA133.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide 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-(2-cyano-4-nitrophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3438366
N-(5-chloro-2-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23878440
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 2128697
N-(2-cyano-4-nitrophenyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7892949
N-(2-chloro-3-pyridinyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5026417
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-ynylacetamide
CID 9483807
N-(4-tert-butylphenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23987103
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
N-[2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzamide
CID 8857343
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2583699
N-[4-(diethylsulfamoyl)phenyl]-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23905429
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 2121761

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 23905828) is N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(Nc2nnc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)s2)c1C.
What is the InChIKey of N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is LKSQLQIBSVOENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S2/c1-11-4-3-5-15(12(11)2)22-18-23-24-19(30-18)29-10-17(26)21-16-7-6-14(25(27)28)8-13(16)9-20/h3-8H,10H2,1-2H3,(H,21,26)(H,22,23).
What are the key properties of N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 440.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4-nitrophenyl)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23905828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).