ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide

C28H30FIN6O5S — CID 145443655

About ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide

ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide (PubChem CID 145443655) has the molecular formula C28H30FIN6O5S and a molecular weight of 708.55 g/mol. Its IUPAC name is ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide
• PubChem CID: 145443655
• Molecular Formula: C28H30FIN6O5S
• Molecular Weight: 708.55 g/mol
• Exact Mass: 708.10
• IUPAC Name: ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide
• SMILES: CC.COc1cnc2c(-c3nc4cc(F)c(OCCOC(=O)Nc5cnc(CCO)nc5)cc4s3)cc(C)cc2n1.I
• InChI: InChI=1S/C26H23FN6O5S.C2H6.HI/c1-14-7-16(24-19(8-14)32-23(36-2)13-30-24)25-33-18-9-17(27)20(10-21(18)39-25)37-5-6-38-26(35)31-15-11-28-22(3-4-34)29-12-15;1-2;/h7-13,34H,3-6H2,1-2H3,(H,31,35);1-2H3;1H
• InChIKey: RXZXWZRBETVCOU-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 141.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.55
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide?

The IUPAC name of ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide (CID 145443655) is ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide.

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

The canonical SMILES for ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide is CC.COc1cnc2c(-c3nc4cc(F)c(OCCOC(=O)Nc5cnc(CCO)nc5)cc4s3)cc(C)cc2n1.I.

What is the InChIKey of ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide?

The InChIKey is RXZXWZRBETVCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O5S.C2H6.HI/c1-14-7-16(24-19(8-14)32-23(36-2)13-30-24)25-33-18-9-17(27)20(10-21(18)39-25)37-5-6-38-26(35)31-15-11-28-22(3-4-34)29-12-15;1-2;/h7-13,34H,3-6H2,1-2H3,(H,31,35);1-2H3;1H.

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

ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide has a molecular weight of 708.55 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]ethyl N-[2-(2-hydroxyethyl)pyrimidin-5-yl]carbamate;hydroiodide is sourced from PubChem (CID 145443655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).