3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid

C25H32F3N3O8S2 — CID 118169276

About 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid

3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 118169276) has the molecular formula C25H32F3N3O8S2 and a molecular weight of 623.67 g/mol. Its IUPAC name is 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 118169276
• Molecular Formula: C25H32F3N3O8S2
• Molecular Weight: 623.67 g/mol
• Exact Mass: 623.16
• IUPAC Name: 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CCOc1sc(CC)nc1S(=O)(=O)N1CC(CC(C)(C)C(=O)O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21
• InChI: InChI=1S/C25H32F3N3O8S2/c1-7-18-30-19(20(40-18)37-8-2)41(35,36)31-13-15(12-23(3,4)21(32)33)38-17-10-9-14(11-16(17)31)29-22(34)39-24(5,6)25(26,27)28/h9-11,15H,7-8,12-13H2,1-6H3,(H,29,34)(H,32,33)
• InChIKey: CWMQFYGJHHJTOX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 144.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid (CID 118169276) is 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is CCOc1sc(CC)nc1S(=O)(=O)N1CC(CC(C)(C)C(=O)O)Oc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc21.

What is the InChIKey of 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is CWMQFYGJHHJTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O8S2/c1-7-18-30-19(20(40-18)37-8-2)41(35,36)31-13-15(12-23(3,4)21(32)33)38-17-10-9-14(11-16(17)31)29-22(34)39-24(5,6)25(26,27)28/h9-11,15H,7-8,12-13H2,1-6H3,(H,29,34)(H,32,33).

What are the key properties of 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid?

3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 623.67 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5-ethoxy-2-ethyl-1,3-thiazol-4-yl)sulfonyl]-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118169276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).