[2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C21H17F3N4O8S3 — CID 118163419

About [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118163419) has the molecular formula C21H17F3N4O8S3 and a molecular weight of 606.58 g/mol. Its IUPAC name is [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 118163419
• Molecular Formula: C21H17F3N4O8S3
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.02
• IUPAC Name: [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CC(=O)NS(=O)(=O)c1nccs1)O2
• InChI: InChI=1S/C21H17F3N4O8S3/c22-21(23,24)12-2-1-3-15(8-12)39(34,35)28-11-14(10-18(29)27-38(32,33)20-25-6-7-37-20)36-17-5-4-13(9-16(17)28)26-19(30)31/h1-9,14,26H,10-11H2,(H,27,29)(H,30,31)
• InChIKey: WXZUYJHRWXRGJN-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 172.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118163419) is [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(CC(=O)NS(=O)(=O)c1nccs1)O2.

What is the InChIKey of [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is WXZUYJHRWXRGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O8S3/c22-21(23,24)12-2-1-3-15(8-12)39(34,35)28-11-14(10-18(29)27-38(32,33)20-25-6-7-37-20)36-17-5-4-13(9-16(17)28)26-19(30)31/h1-9,14,26H,10-11H2,(H,27,29)(H,30,31).

What are the key properties of [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 606.58 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-oxo-2-(1,3-thiazol-2-ylsulfonylamino)ethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118163419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).