5-[4-(dimethylamino)phenyl]-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-2-amine

• ChemBase ID: 71903
• Molecular Formular: C12H14N4S2
• Molecular Mass: 278.39636
• Monoisotopic Mass: 278.06598847
• SMILES: s1c(nn2c1=CSC2c1ccc(cc1)N(C)C)N
• Canonical SMILES: CN(c1ccc(cc1)C1SC=c2n1nc(s2)N)C
• InChI: InChI=1S/C12H14N4S2/c1-15(2)9-5-3-8(4-6-9)11-16-10(7-17-11)18-12(13)14-16/h3-7,11H,1-2H3,(H2,13,14)
• InChIKey: SMJCVSDZUXCMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(dimethylamino)phenyl]-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-2-amine
• IUPAC Traditional name: 5-[4-(dimethylamino)phenyl]-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-2-amine
• Synonyms: 5-[4-(Dimethylamino)phenyl][1,3]thiazolo-[4,3-b][1,3,4]thiadiazol-2-amine; 5-(4-(dimethylamino)phenyl)-5H-thiazolo[4,3-b][1,3,4]thiadiazol-2-amine

Database IDs

• PubChem SID: 162104198
• PubChem CID: 3667339

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0957625
• LogD (pH = 7.4): 2.565315
• Log P: 2.5746922
• Molar Refractivity: 89.4147 cm^3
• Polarizability: 29.985786 Å^3
• Polar Surface Area: 44.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT