5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)

C22H20F6N4O7S — CID 161452304

About 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)

5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161452304) has the molecular formula C22H20F6N4O7S and a molecular weight of 598.48 g/mol. Its IUPAC name is 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161452304
• Molecular Formula: C22H20F6N4O7S
• Molecular Weight: 598.48 g/mol
• Exact Mass: 598.10
• IUPAC Name: 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H18N4O3S.2C2HF3O2/c19-13(18-20-14-3-1-2-4-15(14)21-18)9-11-5-7-12(8-6-11)16-10-17(23)22-26(16,24)25;2*3-2(4,5)1(6)7/h1-8,13,16H,9-10,19H2,(H,20,21)(H,22,23);2*(H,6,7)/t13-,16?;;/m0../s1
• InChIKey: IGVQLSFJNWVRAM-NTPIMDOXSA-N
• XLogP: 2.96
• TPSA: 192.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.48
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) (CID 161452304) is 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) is N[C@@H](Cc1ccc(C2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IGVQLSFJNWVRAM-NTPIMDOXSA-N. The full InChI is InChI=1S/C18H18N4O3S.2C2HF3O2/c19-13(18-20-14-3-1-2-4-15(14)21-18)9-11-5-7-12(8-6-11)16-10-17(23)22-26(16,24)25;2*3-2(4,5)1(6)7/h1-8,13,16H,9-10,19H2,(H,20,21)(H,22,23);2*(H,6,7)/t13-,16?;;/m0../s1.

What are the key properties of 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid)?

5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2S)-2-amino-2-(1H-benzimidazol-2-yl)ethyl]phenyl]-1,1-dioxo-1,2-thiazolidin-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161452304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).