5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C15H9F3N2O4S — CID 173069409

IUPAC5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC(=O)C(=Cc2ccc3ncccc3c2)S1
InChIInChI=1S/C13H8N2O2S.C2HF3O2/c16-12-11(18-13(17)15-12)7-8-3-4-10-9(6-8)2-1-5-14-10;3-2(4,5)1(6)7/h1-7H,(H,15,16,17);(H,6,7)
InChIKeySCJAAJMNCKFUES-UHFFFAOYSA-N
MW370.31 g/mol
LogP3.19
Rot. Bonds1

About 5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid

5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 173069409) has the molecular formula C15H9F3N2O4S and a molecular weight of 370.31 g/mol. Its IUPAC name is 5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID173069409
Molecular FormulaC15H9F3N2O4S
Molecular Weight370.31 g/mol
Exact Mass370.02
IUPAC Name5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NC(=O)C(=Cc2ccc3ncccc3c2)S1
InChIInChI=1S/C13H8N2O2S.C2HF3O2/c16-12-11(18-13(17)15-12)7-8-3-4-10-9(6-8)2-1-5-14-10;3-2(4,5)1(6)7/h1-7H,(H,15,16,17);(H,6,7)
InChIKeySCJAAJMNCKFUES-UHFFFAOYSA-N
XLogP3.19
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 173069409) is 5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NC(=O)C(=Cc2ccc3ncccc3c2)S1.
What is the InChIKey of 5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is SCJAAJMNCKFUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S.C2HF3O2/c16-12-11(18-13(17)15-12)7-8-3-4-10-9(6-8)2-1-5-14-10;3-2(4,5)1(6)7/h1-7H,(H,15,16,17);(H,6,7).
What are the key properties of 5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 370.31 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173069409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).