(5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one

C22H24FN3O3S — CID 122529516

About (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one

(5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one (PubChem CID 122529516) has the molecular formula C22H24FN3O3S and a molecular weight of 429.52 g/mol. Its IUPAC name is (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one
• PubChem CID: 122529516
• Molecular Formula: C22H24FN3O3S
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.15
• IUPAC Name: (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one
• SMILES: CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(O)(O)N1C[C@@]1(C)CCC(=O)N1
• InChI: InChI=1S/C22H24FN3O3S/c1-13-17-9-14(18-11-24-19-10-15(23)4-5-16(18)19)3-6-20(17)30(28,29)26(13)12-22(2)8-7-21(27)25-22/h3-6,9-11,13,24,28-29H,7-8,12H2,1-2H3,(H,25,27)/t13?,22-/m1/s1
• InChIKey: NDPNRAPNBASUDG-VOVKCACBSA-N
• XLogP: 5.04
• TPSA: 88.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one?

The IUPAC name of (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one (CID 122529516) is (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one.

What is the SMILES notation for (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one?

The canonical SMILES for (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one is CC1c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S(O)(O)N1C[C@@]1(C)CCC(=O)N1.

What is the InChIKey of (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one?

The InChIKey is NDPNRAPNBASUDG-VOVKCACBSA-N. The full InChI is InChI=1S/C22H24FN3O3S/c1-13-17-9-14(18-11-24-19-10-15(23)4-5-16(18)19)3-6-20(17)30(28,29)26(13)12-22(2)8-7-21(27)25-22/h3-6,9-11,13,24,28-29H,7-8,12H2,1-2H3,(H,25,27)/t13?,22-/m1/s1.

What are the key properties of (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one?

(5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one has a molecular weight of 429.52 g/mol, XLogP of 5.04, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]methyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 122529516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).