[(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

C28H27FN6O6S — CID 139522414

About [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate

[(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (PubChem CID 139522414) has the molecular formula C28H27FN6O6S and a molecular weight of 594.63 g/mol. Its IUPAC name is [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
• PubChem CID: 139522414
• Molecular Formula: C28H27FN6O6S
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.17
• IUPAC Name: [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate
• SMILES: CCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)COC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C28H27FN6O6S/c1-4-38-24-13-30-25-18(7-15(2)8-21(25)34-24)26-35-20-9-19(29)22(10-23(20)42-26)41-16(3)14-40-28(37)33-17-11-31-27(32-12-17)39-6-5-36/h7-13,16,36H,4-6,14H2,1-3H3,(H,33,37)/t16-/m0/s1
• InChIKey: CQDSWDLNCXCEKY-INIZCTEOSA-N
• XLogP: 4.93
• TPSA: 150.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The IUPAC name of [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate (CID 139522414) is [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate.

What is the SMILES notation for [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The canonical SMILES for [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is CCOc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)COC(=O)Nc5cnc(OCCO)nc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

The InChIKey is CQDSWDLNCXCEKY-INIZCTEOSA-N. The full InChI is InChI=1S/C28H27FN6O6S/c1-4-38-24-13-30-25-18(7-15(2)8-21(25)34-24)26-35-20-9-19(29)22(10-23(20)42-26)41-16(3)14-40-28(37)33-17-11-31-27(32-12-17)39-6-5-36/h7-13,16,36H,4-6,14H2,1-3H3,(H,33,37)/t16-/m0/s1.

What are the key properties of [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate?

[(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate has a molecular weight of 594.63 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[2-(2-ethoxy-7-methylquinoxalin-5-yl)-5-fluoro-1,3-benzothiazol-6-yl]oxy]propyl] N-[2-(2-hydroxyethoxy)pyrimidin-5-yl]carbamate is sourced from PubChem (CID 139522414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).