N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

C20H20F2N2O4S — CID 55876661

About N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide

N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (PubChem CID 55876661) has the molecular formula C20H20F2N2O4S and a molecular weight of 422.45 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
• PubChem CID: 55876661
• Molecular Formula: C20H20F2N2O4S
• Molecular Weight: 422.45 g/mol
• Exact Mass: 422.11
• IUPAC Name: N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
• SMILES: CC(Cc1c(F)cccc1F)NC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O
• InChI: InChI=1S/C20H20F2N2O4S/c1-11(2)24-20(26)14-8-7-13(10-18(14)29(24,27)28)19(25)23-12(3)9-15-16(21)5-4-6-17(15)22/h4-8,10-12H,9H2,1-3H3,(H,23,25)
• InChIKey: QACUKXGZFLLUTM-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.45
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?

The IUPAC name of N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide (CID 55876661) is N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?

The canonical SMILES for N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is CC(Cc1c(F)cccc1F)NC(=O)c1ccc2c(c1)S(=O)(=O)N(C(C)C)C2=O.

What is the InChIKey of N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?

The InChIKey is QACUKXGZFLLUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4S/c1-11(2)24-20(26)14-8-7-13(10-18(14)29(24,27)28)19(25)23-12(3)9-15-16(21)5-4-6-17(15)22/h4-8,10-12H,9H2,1-3H3,(H,23,25).

What are the key properties of N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide?

N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide has a molecular weight of 422.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55876661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).