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

C29H27ClFN5O6S — CID 134181567

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

[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate (PubChem CID 134181567) has the molecular formula C29H27ClFN5O6S and a molecular weight of 628.08 g/mol. Its IUPAC name is [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate
• PubChem CID: 134181567
• Molecular Formula: C29H27ClFN5O6S
• Molecular Weight: 628.08 g/mol
• Exact Mass: 627.14
• IUPAC Name: [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(OC[C@@H](C)O)nc5)cc4s3)cc(Cl)cc2c1
• InChI: InChI=1S/C29H27ClFN5O6S/c1-14(37)13-40-28-33-10-19(11-34-28)35-29(38)42-16(3)15(2)41-24-9-25-23(8-22(24)31)36-27(43-25)21-7-18(30)5-17-6-20(39-4)12-32-26(17)21/h5-12,14-16,37H,13H2,1-4H3,(H,35,38)/t14-,15+,16-/m1/s1
• InChIKey: PZUWCNRJQLRBHN-OWCLPIDISA-N
• XLogP: 6.27
• TPSA: 137.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.08
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate (CID 134181567) is [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate.

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

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

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

The InChIKey is PZUWCNRJQLRBHN-OWCLPIDISA-N. The full InChI is InChI=1S/C29H27ClFN5O6S/c1-14(37)13-40-28-33-10-19(11-34-28)35-29(38)42-16(3)15(2)41-24-9-25-23(8-22(24)31)36-27(43-25)21-7-18(30)5-17-6-20(39-4)12-32-26(17)21/h5-12,14-16,37H,13H2,1-4H3,(H,35,38)/t14-,15+,16-/m1/s1.

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

[(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate has a molecular weight of 628.08 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-[2-[(2R)-2-hydroxypropoxy]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 134181567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).