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

C28H25BrCl2N2O3S — CID 121411100

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

(1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol (PubChem CID 121411100) has the molecular formula C28H25BrCl2N2O3S and a molecular weight of 620.40 g/mol. Its IUPAC name is (1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol.

Molecular Properties

• Compound Name: (1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol
• PubChem CID: 121411100
• Molecular Formula: C28H25BrCl2N2O3S
• Molecular Weight: 620.40 g/mol
• Exact Mass: 618.01
• IUPAC Name: (1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol
• SMILES: OC1(c2nc3ccc(Br)cc3s2)[C@@H]2CC[C@H]1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
• InChI: InChI=1S/C28H25BrCl2N2O3S/c29-17-8-9-22-23(12-17)37-27(32-22)28(34)15-6-7-16(28)11-18(10-15)35-13-19-25(33-36-26(19)14-4-5-14)24-20(30)2-1-3-21(24)31/h1-3,8-9,12,14-16,18,34H,4-7,10-11,13H2/t15-,16+,18?,28?
• InChIKey: DEGKTBLSLYYRPG-CCZKCVOCSA-N
• XLogP: 8.49
• TPSA: 68.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.40
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol (CID 121411100) is (1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol.

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

The canonical SMILES for (1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol is OC1(c2nc3ccc(Br)cc3s2)[C@@H]2CC[C@H]1CC(OCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2.

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

The InChIKey is DEGKTBLSLYYRPG-CCZKCVOCSA-N. The full InChI is InChI=1S/C28H25BrCl2N2O3S/c29-17-8-9-22-23(12-17)37-27(32-22)28(34)15-6-7-16(28)11-18(10-15)35-13-19-25(33-36-26(19)14-4-5-14)24-20(30)2-1-3-21(24)31/h1-3,8-9,12,14-16,18,34H,4-7,10-11,13H2/t15-,16+,18?,28?.

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

(1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol has a molecular weight of 620.40 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-8-(6-bromo-1,3-benzothiazol-2-yl)-3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]bicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 121411100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).