4-{2-[4-(1,3-thiazole-4-carbonyl)morpholin-3-yl]acetyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 762084
• Molecular Formular: C14H19N3O5S2
• Molecular Mass: 373.44776
• Monoisotopic Mass: 373.07661272
• SMILES: S1(=O)(=O)CCN(C(=O)CC2N(C(=O)c3ncsc3)CCOC2)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)CC1COCCN1C(=O)c1ncsc1
• InChI: InChI=1S/C14H19N3O5S2/c18-13(16-2-5-24(20,21)6-3-16)7-11-8-22-4-1-17(11)14(19)12-9-23-10-15-12/h9-11H,1-8H2
• InChIKey: JJCQSBMPPUWYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[4-(1,3-thiazole-4-carbonyl)morpholin-3-yl]acetyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{2-[4-(1,3-thiazole-4-carbonyl)morpholin-3-yl]acetyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 3-[2-(1,1-dioxido-4-thiomorpholinyl)-2-oxoethyl]-4-(1,3-thiazol-4-ylcarbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.8270901
• LogD (pH = 7.4): -1.8270897
• Log P: -1.8270897
• Molar Refractivity: 86.5123 cm^3
• Polarizability: 34.242023 Å^3
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -2.62
• LOG S: -1.0
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 3