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

C16H14N2O2S — CID 18973486

IUPAC4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione
SMILESCC#CCn1cc(CC2NC(=O)SC2=O)c2ccccc21
InChIInChI=1S/C16H14N2O2S/c1-2-3-8-18-10-11(12-6-4-5-7-14(12)18)9-13-15(19)21-16(20)17-13/h4-7,10,13H,8-9H2,1H3,(H,17,20)
InChIKeyMFMPYIMOUPWSOB-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.56
Rot. Bonds3

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

4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione (PubChem CID 18973486) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione
PubChem CID18973486
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione
SMILESCC#CCn1cc(CC2NC(=O)SC2=O)c2ccccc21
InChIInChI=1S/C16H14N2O2S/c1-2-3-8-18-10-11(12-6-4-5-7-14(12)18)9-13-15(19)21-16(20)17-13/h4-7,10,13H,8-9H2,1H3,(H,17,20)
InChIKeyMFMPYIMOUPWSOB-UHFFFAOYSA-N
XLogP2.56
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
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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Related Compounds

4-[[1-(2-phenylethyl)indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 18973299
4-[[1-[(3-methylphenyl)methyl]indol-3-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 18973523
4-[(1-phenacylindol-4-yl)methyl]-1,3-thiazolidine-2,5-dione
CID 18973556
4-[[1-[(3-methylphenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 18973576
4-[[1-(2-amino-2-phenylethyl)indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 18973411
4-[[1-[(2,4-difluorophenyl)methyl]indol-4-yl]methyl]-1,3-thiazolidine-2,5-dione
CID 18973243
4-[4-[(2,5-dioxo-1,3-thiazolidin-4-yl)methyl]indol-1-yl]benzonitrile
CID 18973565
4-(1-but-2-ynylindol-4-yl)-3-methyl-1,3-thiazolidine-2,5-dione
CID 22439902
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[(1-but-2-ynylindol-3-yl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 11633194
2-methyl-N-[(1-pent-3-ynylindol-3-yl)methyl]propan-2-amine
CID 104811631
3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 74833823
4-[[4-(2-naphthalen-1-ylethoxy)phenyl]methyl]-1,3-thiazolidine-2,5-dione
CID 19013435

Frequently Asked Questions

What is the IUPAC name of 4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione (CID 18973486) is 4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione is CC#CCn1cc(CC2NC(=O)SC2=O)c2ccccc21.
What is the InChIKey of 4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione?
The InChIKey is MFMPYIMOUPWSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-2-3-8-18-10-11(12-6-4-5-7-14(12)18)9-13-15(19)21-16(20)17-13/h4-7,10,13H,8-9H2,1H3,(H,17,20).
What are the key properties of 4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione?
4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione has a molecular weight of 298.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-but-2-ynylindol-3-yl)methyl]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 18973486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).