2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

• ChemBase ID: 229019
• Molecular Formular: C16H9N3O2S2
• Molecular Mass: 339.39156
• Monoisotopic Mass: 339.01361854
• SMILES: c1(c(c(=O)n2c(n1)cccc2)C=O)Sc1nc2c(s1)cccc2
• Canonical SMILES: O=Cc1c(Sc2nc3c(s2)cccc3)nc2n(c1=O)cccc2
• InChI: InChI=1S/C16H9N3O2S2/c20-9-10-14(18-13-7-3-4-8-19(13)15(10)21)23-16-17-11-5-1-2-6-12(11)22-16/h1-9H
• InChIKey: AIOKOMMZSZESMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
• Synonyms: 2-(Benzothiazol-2-ylsulfanyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbaldehyde

Database IDs

• MDL Number: MFCD02323221
• PubChem SID: 164284929
• PubChem CID: 2111479

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2055519
• LogD (pH = 7.4): 3.2055576
• Log P: 3.2055576
• Molar Refractivity: 100.6037 cm^3
• Polarizability: 35.11724 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%