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

C26H22FN5O5S — CID 139522742

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

2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate (PubChem CID 139522742) has the molecular formula C26H22FN5O5S and a molecular weight of 535.56 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate
• PubChem CID: 139522742
• Molecular Formula: C26H22FN5O5S
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.13
• IUPAC Name: 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(OCCOC(=O)Nc5ccc(CO)nc5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C26H22FN5O5S/c1-14-7-17(24-20(8-14)31-23(35-2)12-29-24)25-32-19-9-18(27)21(10-22(19)38-25)36-5-6-37-26(34)30-15-3-4-16(13-33)28-11-15/h3-4,7-12,33H,5-6,13H2,1-2H3,(H,30,34)
• InChIKey: ASXUMNUMULXBKK-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate?

The IUPAC name of 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate (CID 139522742) is 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate.

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

The canonical SMILES for 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate is COc1cnc2c(-c3nc4cc(F)c(OCCOC(=O)Nc5ccc(CO)nc5)cc4s3)cc(C)cc2n1.

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

The InChIKey is ASXUMNUMULXBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O5S/c1-14-7-17(24-20(8-14)31-23(35-2)12-29-24)25-32-19-9-18(27)21(10-22(19)38-25)36-5-6-37-26(34)30-15-3-4-16(13-33)28-11-15/h3-4,7-12,33H,5-6,13H2,1-2H3,(H,30,34).

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

2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate has a molecular weight of 535.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[6-(hydroxymethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 139522742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).