(1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol

C30H26F3N3O4S — CID 140726495

About (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol

(1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol (PubChem CID 140726495) has the molecular formula C30H26F3N3O4S and a molecular weight of 581.62 g/mol. Its IUPAC name is (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol.

Molecular Properties

• Compound Name: (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol
• PubChem CID: 140726495
• Molecular Formula: C30H26F3N3O4S
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.16
• IUPAC Name: (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol
• SMILES: [C-]#[N+]c1cc(F)c2nc(C3(O)[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1
• InChI: InChI=1S/C30H26F3N3O4S/c1-34-18-12-22(31)26-24(13-18)41-28(35-26)30(37)16-8-9-17(30)11-19(10-16)38-14-21-25(36-40-27(21)15-6-7-15)20-4-2-3-5-23(20)39-29(32)33/h2-5,12-13,15-17,19,29,37H,6-11,14H2/t16-,17+,19?,30?
• InChIKey: PWKYCBNNOHZIEZ-WJMYEZCSSA-N
• XLogP: 7.71
• TPSA: 81.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol?

The IUPAC name of (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol (CID 140726495) is (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol.

What is the SMILES notation for (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol?

The canonical SMILES for (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol is [C-]#[N+]c1cc(F)c2nc(C3(O)[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)F)noc3C3CC3)C4)sc2c1.

What is the InChIKey of (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol?

The InChIKey is PWKYCBNNOHZIEZ-WJMYEZCSSA-N. The full InChI is InChI=1S/C30H26F3N3O4S/c1-34-18-12-22(31)26-24(13-18)41-28(35-26)30(37)16-8-9-17(30)11-19(10-16)38-14-21-25(36-40-27(21)15-6-7-15)20-4-2-3-5-23(20)39-29(32)33/h2-5,12-13,15-17,19,29,37H,6-11,14H2/t16-,17+,19?,30?.

What are the key properties of (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol?

(1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol has a molecular weight of 581.62 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[[5-cyclopropyl-3-[2-(difluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-(4-fluoro-6-isocyano-1,3-benzothiazol-2-yl)bicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 140726495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).