phenyl N-(1,3-benzothiazol-2-yl)carbamate

• ChemBase ID: 253175
• Molecular Formular: C14H10N2O2S
• Molecular Mass: 270.3064
• Monoisotopic Mass: 270.04629857
• SMILES: c1(nc2c(s1)cccc2)NC(=O)Oc1ccccc1
• Canonical SMILES: O=C(Nc1nc2c(s1)cccc2)Oc1ccccc1
• InChI: InChI=1S/C14H10N2O2S/c17-14(18-10-6-2-1-3-7-10)16-13-15-11-8-4-5-9-12(11)19-13/h1-9H,(H,15,16,17)
• InChIKey: JRLUQGSODQQBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(1,3-benzothiazol-2-yl)carbamate
• IUPAC Traditional name: phenyl N-(1,3-benzothiazol-2-yl)carbamate
• Synonyms: phenyl 1,3-benzothiazol-2-ylcarbamate

Database IDs

• CAS Number: 28953-17-5
• MDL Number: MFCD00585637
• PubChem SID: 164309085
• PubChem CID: 13101074

CALCULATED PROPERTIES

• Acid pKa: 12.021452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3126645
• LogD (pH = 7.4): 4.3126717
• Log P: 4.3126817
• Molar Refractivity: 72.8662 cm^3
• Polarizability: 28.934376 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256 - 258°C
• Hydrophobicity(logP): 3.935

Product Information

• Purity: 95%