1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one

C23H21FN2O4S — CID 91334366

About 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one

1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 91334366) has the molecular formula C23H21FN2O4S and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 91334366
• Molecular Formula: C23H21FN2O4S
• Molecular Weight: 440.50 g/mol
• Exact Mass: 440.12
• IUPAC Name: 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one
• SMILES: COc1ccccc1-c1c(C(=O)C(C)(C)C)c(O)c(O)n1-c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C23H21FN2O4S/c1-23(2,3)20(28)17-18(13-7-5-6-8-15(13)30-4)26(21(29)19(17)27)22-25-14-10-9-12(24)11-16(14)31-22/h5-11,27,29H,1-4H3
• InChIKey: XFNROTDYIXKTNW-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 84.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.50
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one (CID 91334366) is 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one is COc1ccccc1-c1c(C(=O)C(C)(C)C)c(O)c(O)n1-c1nc2ccc(F)cc2s1.

What is the InChIKey of 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one?

The InChIKey is XFNROTDYIXKTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4S/c1-23(2,3)20(28)17-18(13-7-5-6-8-15(13)30-4)26(21(29)19(17)27)22-25-14-10-9-12(24)11-16(14)31-22/h5-11,27,29H,1-4H3.

What are the key properties of 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one?

1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 440.50 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(6-fluoro-1,3-benzothiazol-2-yl)-4,5-dihydroxy-2-(2-methoxyphenyl)pyrrol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 91334366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).