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

C25H18BrClFN5O4S — CID 145443808

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

2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-bromo-3-pyridinyl)carbamate (PubChem CID 145443808) has the molecular formula C25H18BrClFN5O4S and a molecular weight of 618.87 g/mol. Its IUPAC name is 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-bromo-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-bromo-3-pyridinyl)carbamate
• PubChem CID: 145443808
• Molecular Formula: C25H18BrClFN5O4S
• Molecular Weight: 618.87 g/mol
• Exact Mass: 616.99
• IUPAC Name: 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-bromo-3-pyridinyl)carbamate
• SMILES: COc1cnc2c(-c3nc4c(Cl)c(F)c(OCCOC(=O)Nc5ccc(Br)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C25H18BrClFN5O4S/c1-12-7-14(22-15(8-12)32-19(35-2)11-30-22)24-33-23-17(38-24)9-16(21(28)20(23)27)36-5-6-37-25(34)31-13-3-4-18(26)29-10-13/h3-4,7-11H,5-6H2,1-2H3,(H,31,34)
• InChIKey: UVDUBLVJYBFDLE-UHFFFAOYSA-N
• XLogP: 6.80
• 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	618.87
LogP ≤ 5	6.80
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-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-bromo-3-pyridinyl)carbamate?

The IUPAC name of 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-bromo-3-pyridinyl)carbamate (CID 145443808) is 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-bromo-3-pyridinyl)carbamate.

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

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

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

The InChIKey is UVDUBLVJYBFDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClFN5O4S/c1-12-7-14(22-15(8-12)32-19(35-2)11-30-22)24-33-23-17(38-24)9-16(21(28)20(23)27)36-5-6-37-25(34)31-13-3-4-18(26)29-10-13/h3-4,7-11H,5-6H2,1-2H3,(H,31,34).

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

2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-bromo-3-pyridinyl)carbamate has a molecular weight of 618.87 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-chloro-5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-(6-bromo-3-pyridinyl)carbamate is sourced from PubChem (CID 145443808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).