4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione

C16H14N2O2S — CID 22439902

IUPAC4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione
SMILESCC#CCn1ccc2c(C3C(=O)SC(=O)N3C)cccc21
InChIInChI=1S/C16H14N2O2S/c1-3-4-9-18-10-8-11-12(6-5-7-13(11)18)14-15(19)21-16(20)17(14)2/h5-8,10,14H,9H2,1-2H3
InChIKeyXQZKYSZKFVYOQW-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.03
Rot. Bonds2

About 4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione

4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione (PubChem CID 22439902) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione
PubChem CID22439902
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione
SMILESCC#CCn1ccc2c(C3C(=O)SC(=O)N3C)cccc21
InChIInChI=1S/C16H14N2O2S/c1-3-4-9-18-10-8-11-12(6-5-7-13(11)18)14-15(19)21-16(20)17(14)2/h5-8,10,14H,9H2,1-2H3
InChIKeyXQZKYSZKFVYOQW-UHFFFAOYSA-N
XLogP3.03
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione (CID 22439902) is 4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione is CC#CCn1ccc2c(C3C(=O)SC(=O)N3C)cccc21.
What is the InChIKey of 4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione?
The InChIKey is XQZKYSZKFVYOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-3-4-9-18-10-8-11-12(6-5-7-13(11)18)14-15(19)21-16(20)17(14)2/h5-8,10,14H,9H2,1-2H3.
What are the key properties of 4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione?
4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione has a molecular weight of 298.37 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 22439902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).