methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate

C27H22FN5O6S — CID 134180424

About methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate

methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate (PubChem CID 134180424) has the molecular formula C27H22FN5O6S and a molecular weight of 563.57 g/mol. Its IUPAC name is methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate
• PubChem CID: 134180424
• Molecular Formula: C27H22FN5O6S
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.13
• IUPAC Name: methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc(NC(=O)OCCOc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)ccn1
• InChI: InChI=1S/C27H22FN5O6S/c1-14-8-16(24-19(9-14)32-23(36-2)13-30-24)25-33-18-11-17(28)21(12-22(18)40-25)38-6-7-39-27(35)31-15-4-5-29-20(10-15)26(34)37-3/h4-5,8-13H,6-7H2,1-3H3,(H,29,31,35)
• InChIKey: SJMXMDUUARXICC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 134.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate?

The IUPAC name of methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate (CID 134180424) is methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate.

What is the SMILES notation for methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate?

The canonical SMILES for methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate is COC(=O)c1cc(NC(=O)OCCOc2cc3sc(-c4cc(C)cc5nc(OC)cnc45)nc3cc2F)ccn1.

What is the InChIKey of methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate?

The InChIKey is SJMXMDUUARXICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O6S/c1-14-8-16(24-19(9-14)32-23(36-2)13-30-24)25-33-18-11-17(28)21(12-22(18)40-25)38-6-7-39-27(35)31-15-4-5-29-20(10-15)26(34)37-3/h4-5,8-13H,6-7H2,1-3H3,(H,29,31,35).

What are the key properties of methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate?

methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate has a molecular weight of 563.57 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethoxycarbonylamino]pyridine-2-carboxylate is sourced from PubChem (CID 134180424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).