tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C21H26BrF2N3O4S — CID 153381928

About tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 153381928) has the molecular formula C21H26BrF2N3O4S and a molecular weight of 534.42 g/mol. Its IUPAC name is tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 153381928
• Molecular Formula: C21H26BrF2N3O4S
• Molecular Weight: 534.42 g/mol
• Exact Mass: 533.08
• IUPAC Name: tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)C(C)(C)O)ccc(Br)c3s1)C2
• InChI: InChI=1S/C21H26BrF2N3O4S/c1-19(2,3)31-18(28)27-11-8-12(27)10-26(9-11)17-25-15-14(7-6-13(22)16(15)32-17)30-21(23,24)20(4,5)29/h6-7,11-12,29H,8-10H2,1-5H3
• InChIKey: DZOYZCATWJBNKG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.42
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 153381928) is tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3c(OC(F)(F)C(C)(C)O)ccc(Br)c3s1)C2.

What is the InChIKey of tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is DZOYZCATWJBNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrF2N3O4S/c1-19(2,3)31-18(28)27-11-8-12(27)10-26(9-11)17-25-15-14(7-6-13(22)16(15)32-17)30-21(23,24)20(4,5)29/h6-7,11-12,29H,8-10H2,1-5H3.

What are the key properties of tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 534.42 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-bromo-4-(1,1-difluoro-2-hydroxy-2-methylpropoxy)-1,3-benzothiazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 153381928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).