2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate

C17H14F3N3O4S — CID 78905322

About 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate

2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate (PubChem CID 78905322) has the molecular formula C17H14F3N3O4S and a molecular weight of 413.38 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate
• PubChem CID: 78905322
• Molecular Formula: C17H14F3N3O4S
• Molecular Weight: 413.38 g/mol
• Exact Mass: 413.07
• IUPAC Name: 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate
• SMILES: O=C(CNC(=O)OCC(F)(F)F)NCc1ccc(-c2nc3ccccc3s2)o1
• InChI: InChI=1S/C17H14F3N3O4S/c18-17(19,20)9-26-16(25)22-8-14(24)21-7-10-5-6-12(27-10)15-23-11-3-1-2-4-13(11)28-15/h1-6H,7-9H2,(H,21,24)(H,22,25)
• InChIKey: FZSWRKHGICYKBG-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 93.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.38
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate?

The IUPAC name of 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate (CID 78905322) is 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate?

The canonical SMILES for 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCC(F)(F)F)NCc1ccc(-c2nc3ccccc3s2)o1.

What is the InChIKey of 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate?

The InChIKey is FZSWRKHGICYKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O4S/c18-17(19,20)9-26-16(25)22-8-14(24)21-7-10-5-6-12(27-10)15-23-11-3-1-2-4-13(11)28-15/h1-6H,7-9H2,(H,21,24)(H,22,25).

What are the key properties of 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate?

2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate has a molecular weight of 413.38 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 78905322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).