5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one

C30H24F2N4O4S — CID 160767599

About 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one

5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one (PubChem CID 160767599) has the molecular formula C30H24F2N4O4S and a molecular weight of 574.61 g/mol. Its IUPAC name is 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one
• PubChem CID: 160767599
• Molecular Formula: C30H24F2N4O4S
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.15
• IUPAC Name: 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4sc(=O)[nH]c4c3)c2F)c2ccccc12
• InChI: InChI=1S/C30H24F2N4O4S/c1-16(37)29-21-6-2-3-8-23(21)36(34-29)15-27(39)35-14-19(31)13-24(35)25(38)12-18-5-4-7-20(28(18)32)17-9-10-26-22(11-17)33-30(40)41-26/h2-11,19,24H,12-15H2,1H3,(H,33,40)/t19-,24+/m1/s1
• InChIKey: NRLJHWSQZFPFHY-DVECYGJZSA-N
• XLogP: 4.70
• TPSA: 105.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one?

The IUPAC name of 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one (CID 160767599) is 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4sc(=O)[nH]c4c3)c2F)c2ccccc12.

What is the InChIKey of 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one?

The InChIKey is NRLJHWSQZFPFHY-DVECYGJZSA-N. The full InChI is InChI=1S/C30H24F2N4O4S/c1-16(37)29-21-6-2-3-8-23(21)36(34-29)15-27(39)35-14-19(31)13-24(35)25(38)12-18-5-4-7-20(28(18)32)17-9-10-26-22(11-17)33-30(40)41-26/h2-11,19,24H,12-15H2,1H3,(H,33,40)/t19-,24+/m1/s1.

What are the key properties of 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one?

5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 574.61 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-oxoethyl]-2-fluorophenyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 160767599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).