[(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate

C26H22ClFN6O4S — CID 139522583

About [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate

[(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate (PubChem CID 139522583) has the molecular formula C26H22ClFN6O4S and a molecular weight of 569.02 g/mol. Its IUPAC name is [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate
• PubChem CID: 139522583
• Molecular Formula: C26H22ClFN6O4S
• Molecular Weight: 569.02 g/mol
• Exact Mass: 568.11
• IUPAC Name: [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(C)nc5)cc4s3)cc(Cl)cc2n1
• InChI: InChI=1S/C26H22ClFN6O4S/c1-12(13(2)38-26(35)32-16-9-29-14(3)30-10-16)37-21-8-22-19(7-18(21)28)34-25(39-22)17-5-15(27)6-20-24(17)31-11-23(33-20)36-4/h5-13H,1-4H3,(H,32,35)/t12-,13+/m0/s1
• InChIKey: YVSAXVHJESESEJ-QWHCGFSZSA-N
• XLogP: 6.21
• TPSA: 121.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.02
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The IUPAC name of [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate (CID 139522583) is [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate.

What is the SMILES notation for [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The canonical SMILES for [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(C)nc5)cc4s3)cc(Cl)cc2n1.

What is the InChIKey of [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate?

The InChIKey is YVSAXVHJESESEJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C26H22ClFN6O4S/c1-12(13(2)38-26(35)32-16-9-29-14(3)30-10-16)37-21-8-22-19(7-18(21)28)34-25(39-22)17-5-15(27)6-20-24(17)31-11-23(33-20)36-4/h5-13H,1-4H3,(H,32,35)/t12-,13+/m0/s1.

What are the key properties of [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate?

[(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate has a molecular weight of 569.02 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[2-(7-chloro-2-methoxyquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]butan-2-yl] N-(2-methylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 139522583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).