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

C18H17N5O3S2 — CID 4541202

IUPAC2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)c1C
InChIInChI=1S/C18H17N5O3S2/c1-11-6-5-8-13(12(11)2)20-17-21-22-18(28-17)27-10-16(24)19-14-7-3-4-9-15(14)23(25)26/h3-9H,10H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyHZRLQPNGXJCQRV-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.54
Rot. Bonds7

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

2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (PubChem CID 4541202) has the molecular formula C18H17N5O3S2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
PubChem CID4541202
Molecular FormulaC18H17N5O3S2
Molecular Weight415.50 g/mol
Exact Mass415.08
IUPAC Name2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)c1C
InChIInChI=1S/C18H17N5O3S2/c1-11-6-5-8-13(12(11)2)20-17-21-22-18(28-17)27-10-16(24)19-14-7-3-4-9-15(14)23(25)26/h3-9H,10H2,1-2H3,(H,19,24)(H,20,21)
InChIKeyHZRLQPNGXJCQRV-UHFFFAOYSA-N
XLogP4.54
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)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 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The IUPAC name of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide (CID 4541202) is 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The canonical SMILES for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is Cc1cccc(Nc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])s2)c1C.
What is the InChIKey of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
The InChIKey is HZRLQPNGXJCQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S2/c1-11-6-5-8-13(12(11)2)20-17-21-22-18(28-17)27-10-16(24)19-14-7-3-4-9-15(14)23(25)26/h3-9H,10H2,1-2H3,(H,19,24)(H,20,21).
What are the key properties of 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide?
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide has a molecular weight of 415.50 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-nitrophenyl)acetamide is sourced from PubChem (CID 4541202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).