2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate

C26H21F2N5O4S — CID 139522633

About 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate

2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate (PubChem CID 139522633) has the molecular formula C26H21F2N5O4S and a molecular weight of 537.55 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate
• PubChem CID: 139522633
• Molecular Formula: C26H21F2N5O4S
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.13
• IUPAC Name: 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate
• SMILES: COc1cnc2c(-c3nc4c(C)c(F)c(OCCOC(=O)Nc5ccc(F)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C26H21F2N5O4S/c1-13-8-16(24-17(9-13)32-21(35-3)12-30-24)25-33-23-14(2)22(28)18(10-19(23)38-25)36-6-7-37-26(34)31-15-4-5-20(27)29-11-15/h4-5,8-12H,6-7H2,1-3H3,(H,31,34)
• InChIKey: LEYADKYLUDXIID-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 108.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate?

The IUPAC name of 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate (CID 139522633) is 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate.

What is the SMILES notation for 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate?

The canonical SMILES for 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate is COc1cnc2c(-c3nc4c(C)c(F)c(OCCOC(=O)Nc5ccc(F)nc5)cc4s3)cc(C)cc2n1.

What is the InChIKey of 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate?

The InChIKey is LEYADKYLUDXIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O4S/c1-13-8-16(24-17(9-13)32-21(35-3)12-30-24)25-33-23-14(2)22(28)18(10-19(23)38-25)36-6-7-37-26(34)31-15-4-5-20(27)29-11-15/h4-5,8-12H,6-7H2,1-3H3,(H,31,34).

What are the key properties of 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate?

2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate has a molecular weight of 537.55 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-4-methyl-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-fluoro-3-pyridinyl)carbamate is sourced from PubChem (CID 139522633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).