(3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C23H14F3N3O3S2 — CID 135925834

About (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

(3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 135925834) has the molecular formula C23H14F3N3O3S2 and a molecular weight of 501.51 g/mol. Its IUPAC name is (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• PubChem CID: 135925834
• Molecular Formula: C23H14F3N3O3S2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.04
• IUPAC Name: (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• SMILES: O=C1C[C@@H](n2c(O)c(C=C3C=Nc4ccccc43)sc2=S)C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H14F3N3O3S2/c24-23(25,26)13-4-3-5-14(9-13)28-19(30)10-17(20(28)31)29-21(32)18(34-22(29)33)8-12-11-27-16-7-2-1-6-15(12)16/h1-9,11,17,32H,10H2/t17-/m1/s1
• InChIKey: UALUIRJCLIRWKF-QGZVFWFLSA-N
• XLogP: 5.76
• TPSA: 74.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 135925834) is (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is O=C1C[C@@H](n2c(O)c(C=C3C=Nc4ccccc43)sc2=S)C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?

The InChIKey is UALUIRJCLIRWKF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H14F3N3O3S2/c24-23(25,26)13-4-3-5-14(9-13)28-19(30)10-17(20(28)31)29-21(32)18(34-22(29)33)8-12-11-27-16-7-2-1-6-15(12)16/h1-9,11,17,32H,10H2/t17-/m1/s1.

What are the key properties of (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?

(3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 501.51 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 135925834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).