3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide

C20H16F3N3O3S2 — CID 3747713

About 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide

3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide (PubChem CID 3747713) has the molecular formula C20H16F3N3O3S2 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

• Compound Name: 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
• PubChem CID: 3747713
• Molecular Formula: C20H16F3N3O3S2
• Molecular Weight: 467.49 g/mol
• Exact Mass: 467.06
• IUPAC Name: 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide
• SMILES: O=C(CCn1c(=O)oc2ccccc21)Nc1ccc2nc(SCCC(F)(F)F)sc2c1
• InChI: InChI=1S/C20H16F3N3O3S2/c21-20(22,23)8-10-30-18-25-13-6-5-12(11-16(13)31-18)24-17(27)7-9-26-14-3-1-2-4-15(14)29-19(26)28/h1-6,11H,7-10H2,(H,24,27)
• InChIKey: MCKILMIPXHCTDE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 77.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide?

The IUPAC name of 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide (CID 3747713) is 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide.

What is the SMILES notation for 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide?

The canonical SMILES for 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide is O=C(CCn1c(=O)oc2ccccc21)Nc1ccc2nc(SCCC(F)(F)F)sc2c1.

What is the InChIKey of 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide?

The InChIKey is MCKILMIPXHCTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S2/c21-20(22,23)8-10-30-18-25-13-6-5-12(11-16(13)31-18)24-17(27)7-9-26-14-3-1-2-4-15(14)29-19(26)28/h1-6,11H,7-10H2,(H,24,27).

What are the key properties of 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide?

3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 467.49 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-(3,3,3-trifluoropropylsulfanyl)-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 3747713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).