5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione

C14H9F3N2O5S — CID 102363251

IUPAC5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)SC(C2(O)C(=O)Nc3ccc(C(=O)C(F)(F)F)cc32)C1=O
InChIInChI=1S/C14H9F3N2O5S/c1-19-10(21)9(25-12(19)23)13(24)6-4-5(8(20)14(15,16)17)2-3-7(6)18-11(13)22/h2-4,9,24H,1H3,(H,18,22)
InChIKeyWMGAQSCZQFBYMP-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.27
Rot. Bonds2

About 5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione

5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 102363251) has the molecular formula C14H9F3N2O5S and a molecular weight of 374.30 g/mol. Its IUPAC name is 5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID102363251
Molecular FormulaC14H9F3N2O5S
Molecular Weight374.30 g/mol
Exact Mass374.02
IUPAC Name5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)SC(C2(O)C(=O)Nc3ccc(C(=O)C(F)(F)F)cc32)C1=O
InChIInChI=1S/C14H9F3N2O5S/c1-19-10(21)9(25-12(19)23)13(24)6-4-5(8(20)14(15,16)17)2-3-7(6)18-11(13)22/h2-4,9,24H,1H3,(H,18,22)
InChIKeyWMGAQSCZQFBYMP-UHFFFAOYSA-N
XLogP1.27
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione (CID 102363251) is 5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)SC(C2(O)C(=O)Nc3ccc(C(=O)C(F)(F)F)cc32)C1=O.
What is the InChIKey of 5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is WMGAQSCZQFBYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O5S/c1-19-10(21)9(25-12(19)23)13(24)6-4-5(8(20)14(15,16)17)2-3-7(6)18-11(13)22/h2-4,9,24H,1H3,(H,18,22).
What are the key properties of 5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione?
5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 374.30 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxy-2-oxo-5-(2,2,2-trifluoroacetyl)-1H-indol-3-yl]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 102363251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).