1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol

C₂₆H₂₂BrCl₂FN₂O₃S — CID 121410927

About 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol

1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol (PubChem CID 121410927) has the molecular formula C₂₆H₂₂BrCl₂FN₂O₃S and a molecular weight of 612.35 g/mol. Its IUPAC name is 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol
• PubChem CID: 121410927
• Molecular Formula: C₂₆H₂₂BrCl₂FN₂O₃S
• Molecular Weight: 612.35 g/mol
• Exact Mass: 609.99
• IUPAC Name: 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol
• SMILES: OC1(c2nc3cc(F)c(Br)cc3s2)CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1
• InChI: InChI=1S/C26H22BrCl2FN2O3S/c27-16-10-21-20(11-19(16)30)31-25(36-21)26(33)8-6-14(7-9-26)34-12-15-23(32-35-24(15)13-4-5-13)22-17(28)2-1-3-18(22)29/h1-3,10-11,13-14,33H,4-9,12H2
• InChIKey: ACOKYOZQUHOWRZ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 68.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.35
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol?

The IUPAC name of 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol (CID 121410927) is 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol.

What is the SMILES notation for 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol?

The canonical SMILES for 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol is OC1(c2nc3cc(F)c(Br)cc3s2)CCC(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)CC1.

What is the InChIKey of 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol?

The InChIKey is ACOKYOZQUHOWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrCl2FN2O3S/c27-16-10-21-20(11-19(16)30)31-25(36-21)26(33)8-6-14(7-9-26)34-12-15-23(32-35-24(15)13-4-5-13)22-17(28)2-1-3-18(22)29/h1-3,10-11,13-14,33H,4-9,12H2.

What are the key properties of 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol?

1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol has a molecular weight of 612.35 g/mol, XLogP of 8.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]cyclohexan-1-ol is sourced from PubChem (CID 121410927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121410927 — identifiers, structure, computed properties (public domain)

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