N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine

• ChemBase ID: 229963
• Molecular Formular: C18H17N3S2
• Molecular Mass: 339.47768
• Monoisotopic Mass: 339.08638956
• SMILES: c1(nc2c(s1)cc(cc2)C)c1ccc(NC2=NCCCS2)cc1
• Canonical SMILES: Cc1ccc2c(c1)sc(n2)c1ccc(cc1)NC1=NCCCS1
• InChI: InChI=1S/C18H17N3S2/c1-12-3-8-15-16(11-12)23-17(21-15)13-4-6-14(7-5-13)20-18-19-9-2-10-22-18/h3-8,11H,2,9-10H2,1H3,(H,19,20)
• InChIKey: ULZHRGNKVWIOAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
• IUPAC Traditional name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
• Synonyms: (5,6-Dihydro-4H-[1,3]thiazin-2-yl)-[4-(6-methyl-benzothiazol-2-yl)-phenyl]-amine

Database IDs

• MDL Number: MFCD03653123
• PubChem SID: 164285873
• PubChem CID: 2376168

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5890064
• LogD (pH = 7.4): 5.2628636
• Log P: 5.284289
• Molar Refractivity: 109.9532 cm^3
• Polarizability: 39.276745 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.137

Product Information

• Purity: 95%