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

C20H22FN3O3S — CID 122529275

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

3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide (PubChem CID 122529275) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 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: 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
• PubChem CID: 122529275
• Molecular Formula: C20H22FN3O3S
• Molecular Weight: 403.48 g/mol
• Exact Mass: 403.14
• IUPAC Name: 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
• SMILES: CNC(=O)CCN1C(C)c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1(O)O
• InChI: InChI=1S/C20H22FN3O3S/c1-12-16-9-13(17-11-23-18-10-14(21)4-5-15(17)18)3-6-19(16)28(26,27)24(12)8-7-20(25)22-2/h3-6,9-12,23,26-27H,7-8H2,1-2H3,(H,22,25)
• InChIKey: VBYCEQLPVMRMAG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 88.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.48
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide (CID 122529275) is 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 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 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide is CNC(=O)CCN1C(C)c2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1(O)O.

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

The InChIKey is VBYCEQLPVMRMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-12-16-9-13(17-11-23-18-10-14(21)4-5-15(17)18)3-6-19(16)28(26,27)24(12)8-7-20(25)22-2/h3-6,9-12,23,26-27H,7-8H2,1-2H3,(H,22,25).

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

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 403.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 122529275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).