[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

C28H23ClFN5O6S — CID 134182079

About [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (PubChem CID 134182079) has the molecular formula C28H23ClFN5O6S and a molecular weight of 612.04 g/mol. Its IUPAC name is [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
• PubChem CID: 134182079
• Molecular Formula: C28H23ClFN5O6S
• Molecular Weight: 612.04 g/mol
• Exact Mass: 611.10
• IUPAC Name: [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(Cl)cc2c1
• InChI: InChI=1S/C28H23ClFN5O6S/c1-38-17-7-14-6-15(29)8-18(25(14)31-13-17)26-35-20-9-19(30)23(10-24(20)42-26)40-21-2-3-22(21)41-28(37)34-16-11-32-27(33-12-16)39-5-4-36/h6-13,21-22,36H,2-5H2,1H3,(H,34,37)/t21-,22+/m1/s1
• InChIKey: BEXAOVXODSOUNP-YADHBBJMSA-N
• XLogP: 5.63
• TPSA: 137.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	612.04
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The IUPAC name of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (CID 134182079) is [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

What is the SMILES notation for [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The canonical SMILES for [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC[C@@H]5OC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(Cl)cc2c1.

What is the InChIKey of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The InChIKey is BEXAOVXODSOUNP-YADHBBJMSA-N. The full InChI is InChI=1S/C28H23ClFN5O6S/c1-38-17-7-14-6-15(29)8-18(25(14)31-13-17)26-35-20-9-19(30)23(10-24(20)42-26)40-21-2-3-22(21)41-28(37)34-16-11-32-27(33-12-16)39-5-4-36/h6-13,21-22,36H,2-5H2,1H3,(H,34,37)/t21-,22+/m1/s1.

What are the key properties of [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate has a molecular weight of 612.04 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]cyclobutyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134182079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).