[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate

C28H21ClF3N5O4S — CID 134182476

About [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate

[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 134182476) has the molecular formula C28H21ClF3N5O4S and a molecular weight of 616.02 g/mol. Its IUPAC name is [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-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]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 134182476
• Molecular Formula: C28H21ClF3N5O4S
• Molecular Weight: 616.02 g/mol
• Exact Mass: 615.10
• IUPAC Name: [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC(F)(F)C[C@@H]5OC(=O)Nc5cnc(C)nc5)cc4s3)cc(Cl)cc2c1
• InChI: InChI=1S/C28H21ClF3N5O4S/c1-13-33-10-16(11-34-13)36-27(38)41-23-9-28(31,32)8-22(23)40-21-7-24-20(6-19(21)30)37-26(42-24)18-5-15(29)3-14-4-17(39-2)12-35-25(14)18/h3-7,10-12,22-23H,8-9H2,1-2H3,(H,36,38)/t22-,23+/m1/s1
• InChIKey: AAXVXCAUAUIHBF-PKTZIBPZSA-N
• XLogP: 7.20
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.02
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-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]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate (CID 134182476) is [(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-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]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-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]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H]5CC(F)(F)C[C@@H]5OC(=O)Nc5cnc(C)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]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate?

The InChIKey is AAXVXCAUAUIHBF-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H21ClF3N5O4S/c1-13-33-10-16(11-34-13)36-27(38)41-23-9-28(31,32)8-22(23)40-21-7-24-20(6-19(21)30)37-26(42-24)18-5-15(29)3-14-4-17(39-2)12-35-25(14)18/h3-7,10-12,22-23H,8-9H2,1-2H3,(H,36,38)/t22-,23+/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]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate?

[(1S,2R)-2-[[2-(6-chloro-3-methoxyquinolin-8-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 616.02 g/mol, XLogP of 7.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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]-4,4-difluorocyclopentyl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 134182476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).