2-[(2Z)-4-(adamantan-1-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]-4-chloro-3-oxobutanenitrile

• ChemBase ID: 249806
• Molecular Formular: C17H19ClN2OS
• Molecular Mass: 334.86356
• Monoisotopic Mass: 334.09066192
• SMILES: c\1(=C(/C#N)\C(=O)CCl)/[nH]c(C23CC4CC(C3)CC(C2)C4)cs1
• Canonical SMILES: ClCC(=O)/C(=c/1\scc([nH]1)C12CC3CC(C2)CC(C1)C3)/C#N
• InChI: InChI=1S/C17H19ClN2OS/c18-7-14(21)13(8-19)16-20-15(9-22-16)17-4-10-1-11(5-17)3-12(2-10)6-17/h9-12,20H,1-7H2/b16-13-
• InChIKey: BUPPYIBXFZLFDJ-SSZFMOIBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-4-(adamantan-1-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]-4-chloro-3-oxobutanenitrile
• IUPAC Traditional name: 2-[(2Z)-4-(adamantan-1-yl)-3H-1,3-thiazol-2-ylidene]-4-chloro-3-oxobutanenitrile
• Synonyms: (2Z)-2-[4-(1-adamantyl)-1,3-thiazol-2(3H)-ylidene]-4-chloro-3-oxobutanenitrile

Database IDs

• MDL Number: MFCD07366319
• PubChem SID: 164305716
• PubChem CID: 7129447

CALCULATED PROPERTIES

• Acid pKa: 15.250865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2512884
• LogD (pH = 7.4): 3.2512894
• Log P: 3.2512894
• Molar Refractivity: 100.0202 cm^3
• Polarizability: 34.615276 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 182°C
• Hydrophobicity(logP): 3.183

Product Information

• Purity: 95%