methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate

C21H24N4O2S2 — CID 25337417

IUPACmethyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cn2nc(Nc3cccc(C)c3C)sc2=S)cc1
InChIInChI=1S/C21H24N4O2S2/c1-14-6-5-7-18(15(14)2)22-20-23-25(21(28)29-20)13-24(3)12-16-8-10-17(11-9-16)19(26)27-4/h5-11H,12-13H2,1-4H3,(H,22,23)
InChIKeyUWIDARSSGFTAAM-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.91
Rot. Bonds7

About methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate

methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate (PubChem CID 25337417) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate
PubChem CID25337417
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC Namemethyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)Cn2nc(Nc3cccc(C)c3C)sc2=S)cc1
InChIInChI=1S/C21H24N4O2S2/c1-14-6-5-7-18(15(14)2)22-20-23-25(21(28)29-20)13-24(3)12-16-8-10-17(11-9-16)19(26)27-4/h5-11H,12-13H2,1-4H3,(H,22,23)
InChIKeyUWIDARSSGFTAAM-UHFFFAOYSA-N
XLogP4.91
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate 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 methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate (CID 25337417) is methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)Cn2nc(Nc3cccc(C)c3C)sc2=S)cc1.
What is the InChIKey of methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate?
The InChIKey is UWIDARSSGFTAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-14-6-5-7-18(15(14)2)22-20-23-25(21(28)29-20)13-24(3)12-16-8-10-17(11-9-16)19(26)27-4/h5-11H,12-13H2,1-4H3,(H,22,23).
What are the key properties of methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate?
methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate has a molecular weight of 428.58 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-(2,3-dimethylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl-methylamino]methyl]benzoate is sourced from PubChem (CID 25337417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).