2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid

C18H18F3N3O5S — CID 22028904

IUPAC2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC(N2C(=O)c3ccccc3C2=O)CN1)N1CCSC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N3O3S.C2HF3O2/c20-14-11-3-1-2-4-12(11)15(21)19(14)10-7-13(17-8-10)16(22)18-5-6-23-9-18;3-2(4,5)1(6)7/h1-4,10,13,17H,5-9H2;(H,6,7)
InChIKeyAFXZOBVQYJHCFY-UHFFFAOYSA-N
MW445.42 g/mol
LogP1.18
Rot. Bonds2

About 2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid

2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid (PubChem CID 22028904) has the molecular formula C18H18F3N3O5S and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
PubChem CID22028904
Molecular FormulaC18H18F3N3O5S
Molecular Weight445.42 g/mol
Exact Mass445.09
IUPAC Name2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid
SMILESO=C(C1CC(N2C(=O)c3ccccc3C2=O)CN1)N1CCSC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H17N3O3S.C2HF3O2/c20-14-11-3-1-2-4-12(11)15(21)19(14)10-7-13(17-8-10)16(22)18-5-6-23-9-18;3-2(4,5)1(6)7/h1-4,10,13,17H,5-9H2;(H,6,7)
InChIKeyAFXZOBVQYJHCFY-UHFFFAOYSA-N
XLogP1.18
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid (CID 22028904) is 2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid is O=C(C1CC(N2C(=O)c3ccccc3C2=O)CN1)N1CCSC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
The InChIKey is AFXZOBVQYJHCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S.C2HF3O2/c20-14-11-3-1-2-4-12(11)15(21)19(14)10-7-13(17-8-10)16(22)18-5-6-23-9-18;3-2(4,5)1(6)7/h1-4,10,13,17H,5-9H2;(H,6,7).
What are the key properties of 2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid?
2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid has a molecular weight of 445.42 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]isoindole-1,3-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22028904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).