1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid

C28H22FN5O6S — CID 139508352

About 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid

1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid (PubChem CID 139508352) has the molecular formula C28H22FN5O6S and a molecular weight of 575.58 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid.

Molecular Properties

• Compound Name: 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid
• PubChem CID: 139508352
• Molecular Formula: C28H22FN5O6S
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.13
• IUPAC Name: 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid
• SMILES: COc1cnc2c(-c3nc4cc(F)c(OCC(C)N(C(=O)O)c5ccc6[nH]c(=O)oc6c5)cc4s3)cc(C)cc2n1
• InChI: InChI=1S/C28H22FN5O6S/c1-13-6-16(25-20(7-13)31-24(38-3)11-30-25)26-32-19-9-17(29)21(10-23(19)41-26)39-12-14(2)34(28(36)37)15-4-5-18-22(8-15)40-27(35)33-18/h4-11,14H,12H2,1-3H3,(H,33,35)(H,36,37)
• InChIKey: NQRAVDZEFDKWGF-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 143.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid?

The IUPAC name of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid (CID 139508352) is 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid.

What is the SMILES notation for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid?

The canonical SMILES for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid is COc1cnc2c(-c3nc4cc(F)c(OCC(C)N(C(=O)O)c5ccc6[nH]c(=O)oc6c5)cc4s3)cc(C)cc2n1.

What is the InChIKey of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid?

The InChIKey is NQRAVDZEFDKWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O6S/c1-13-6-16(25-20(7-13)31-24(38-3)11-30-25)26-32-19-9-17(29)21(10-23(19)41-26)39-12-14(2)34(28(36)37)15-4-5-18-22(8-15)40-27(35)33-18/h4-11,14H,12H2,1-3H3,(H,33,35)(H,36,37).

What are the key properties of 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid?

1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid has a molecular weight of 575.58 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-1,3-benzothiazol-6-yl]oxy]propan-2-yl-(2-oxo-3H-1,3-benzoxazol-6-yl)carbamic acid is sourced from PubChem (CID 139508352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).