methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate

C28H24FN5O6S — CID 139508630

About methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate

methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate (PubChem CID 139508630) has the molecular formula C28H24FN5O6S and a molecular weight of 577.59 g/mol. Its IUPAC name is methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate
• PubChem CID: 139508630
• Molecular Formula: C28H24FN5O6S
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.14
• IUPAC Name: methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(NC(=O)OC(C)COc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1
• InChI: InChI=1S/C28H24FN5O6S/c1-14-7-17(25-21(8-14)33-24(37-3)12-31-25)26-34-20-9-18(29)22(10-23(20)41-26)39-13-15(2)40-28(36)32-16-5-6-19(30-11-16)27(35)38-4/h5-12,15H,13H2,1-4H3,(H,32,36)
• InChIKey: FRJQBTQBKICXIJ-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 134.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate (CID 139508630) is methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate is COC(=O)c1ccc(NC(=O)OC(C)COc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)cn1.

What is the InChIKey of methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate?

The InChIKey is FRJQBTQBKICXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O6S/c1-14-7-17(25-21(8-14)33-24(37-3)12-31-25)26-34-20-9-18(29)22(10-23(20)41-26)39-13-15(2)40-28(36)32-16-5-6-19(30-11-16)27(35)38-4/h5-12,15H,13H2,1-4H3,(H,32,36).

What are the key properties of methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate?

methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate has a molecular weight of 577.59 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yloxycarbonylamino]pyridine-2-carboxylate is sourced from PubChem (CID 139508630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).