propan-2-yl N-[(1R)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate

• ChemBase ID: 156997
• Molecular Formular: C18H24FN3O3S
• Molecular Mass: 381.4648632
• Monoisotopic Mass: 381.15224086
• SMILES: C[C@H](c1nc2ccc(cc2s1)F)NC(=O)[C@@H](C(C)C)NC(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)N[C@@H](C(=O)N[C@@H](c1nc2c(s1)cc(cc2)F)C)C(C)C)C
• InChI: InChI=1S/C18H24FN3O3S/c1-9(2)15(22-18(24)25-10(3)4)16(23)20-11(5)17-21-13-7-6-12(19)8-14(13)26-17/h6-11,15H,1-5H3,(H,20,23)(H,22,24)/t11-,15-/m1/s1
• InChIKey: USRKFGIXLGKMKU-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl N-[(1R)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate
• IUPAC Traditional name: isopropyl N-[(1R)-1-{[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}-2-methylpropyl]carbamate
• Synonyms: Benthiavalicarb isopropyl; 苯噻菌胺

Database IDs

• CAS Number: 177406-68-7
• MDL Number: MFCD08690472
• PubChem SID: 162251134
• PubChem CID: 24848546

CALCULATED PROPERTIES

• Log P: 3.5863698
• Molar Refractivity: 96.1672 cm^3
• Polarizability: 38.693176 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.140264
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5863175
• LogD (pH = 7.4): 3.5863621

PROPERTIES

Safety Information

• RTECS: FB1330000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C18H24FN3O3S

DETAILS

Sigma Aldrich - 33006

Legal Information
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