3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide

C26H26FN3O3S — CID 122529294

IUPAC3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1C(C)c2cc(-c3ccc(-c4c[nH]c5cc(F)ccc45)cc3)ccc2S1(O)O
InChIInChI=1S/C26H26FN3O3S/c1-16-22-13-19(7-10-25(22)34(32,33)30(16)12-11-26(31)28-2)17-3-5-18(6-4-17)23-15-29-24-14-20(27)8-9-21(23)24/h3-10,13-16,29,32-33H,11-12H2,1-2H3,(H,28,31)
InChIKeyLIJJVBBOIXUYAG-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.18
Rot. Bonds5

About 3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide

3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide (PubChem CID 122529294) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
PubChem CID122529294
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Name3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1C(C)c2cc(-c3ccc(-c4c[nH]c5cc(F)ccc45)cc3)ccc2S1(O)O
InChIInChI=1S/C26H26FN3O3S/c1-16-22-13-19(7-10-25(22)34(32,33)30(16)12-11-26(31)28-2)17-3-5-18(6-4-17)23-15-29-24-14-20(27)8-9-21(23)24/h3-10,13-16,29,32-33H,11-12H2,1-2H3,(H,28,31)
InChIKeyLIJJVBBOIXUYAG-UHFFFAOYSA-N
XLogP6.18
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide?
The IUPAC name of 3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide (CID 122529294) is 3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide?
The canonical SMILES for 3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide is CNC(=O)CCN1C(C)c2cc(-c3ccc(-c4c[nH]c5cc(F)ccc45)cc3)ccc2S1(O)O.
What is the InChIKey of 3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide?
The InChIKey is LIJJVBBOIXUYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-16-22-13-19(7-10-25(22)34(32,33)30(16)12-11-26(31)28-2)17-3-5-18(6-4-17)23-15-29-24-14-20(27)8-9-21(23)24/h3-10,13-16,29,32-33H,11-12H2,1-2H3,(H,28,31).
What are the key properties of 3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide?
3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide has a molecular weight of 479.58 g/mol, XLogP of 6.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(6-fluoro-1H-indol-3-yl)phenyl]-1,1-dihydroxy-3-methyl-3H-1,2-benzothiazol-2-yl]-N-methylpropanamide is sourced from PubChem (CID 122529294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).