2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide

C20H23FN4O3S — CID 122529453

About 2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide

2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide (PubChem CID 122529453) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
• PubChem CID: 122529453
• Molecular Formula: C20H23FN4O3S
• Molecular Weight: 418.49 g/mol
• Exact Mass: 418.15
• IUPAC Name: 2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
• SMILES: CNC(=O)C(N)CN1C(C)c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1(O)O
• InChI: InChI=1S/C20H23FN4O3S/c1-11-15-7-12(16-9-24-18-8-13(21)4-5-14(16)18)3-6-19(15)29(27,28)25(11)10-17(22)20(26)23-2/h3-9,11,17,24,27-28H,10,22H2,1-2H3,(H,23,26)
• InChIKey: DNUHATJVANJZIG-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 114.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.49
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide (CID 122529453) is 2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide.

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

The canonical SMILES for 2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide is CNC(=O)C(N)CN1C(C)c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1(O)O.

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

The InChIKey is DNUHATJVANJZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-11-15-7-12(16-9-24-18-8-13(21)4-5-14(16)18)3-6-19(15)29(27,28)25(11)10-17(22)20(26)23-2/h3-9,11,17,24,27-28H,10,22H2,1-2H3,(H,23,26).

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

2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide has a molecular weight of 418.49 g/mol, XLogP of 3.45, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide is sourced from PubChem (CID 122529453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).