(5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

C18H16N2O3S — CID 126146559

IUPAC(5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCn1cc(/C=C2/SC(=O)N(CCOC)C2=O)c2ccccc21
InChIInChI=1S/C18H16N2O3S/c1-3-8-19-12-13(14-6-4-5-7-15(14)19)11-16-17(21)20(9-10-23-2)18(22)24-16/h1,4-7,11-12H,8-10H2,2H3/b16-11+
InChIKeyQWVOQIOMLNAKQI-LFIBNONCSA-N
MW340.40 g/mol
LogP2.96
Rot. Bonds5

About (5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126146559) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is (5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126146559
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name(5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCn1cc(/C=C2/SC(=O)N(CCOC)C2=O)c2ccccc21
InChIInChI=1S/C18H16N2O3S/c1-3-8-19-12-13(14-6-4-5-7-15(14)19)11-16-17(21)20(9-10-23-2)18(22)24-16/h1,4-7,11-12H,8-10H2,2H3/b16-11+
InChIKeyQWVOQIOMLNAKQI-LFIBNONCSA-N
XLogP2.96
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-prop-2-ynyl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1311554
2-[3-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetonitrile
CID 126252801
(5Z)-5-[[1-(2-phenoxyethyl)indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126142258
2-[3-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 126154244
3-propan-2-yl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3440154
methyl 5-[[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6371319
(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6490258
methyl (2R)-2-[(5E)-2,4-dioxo-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]propanoate
CID 126097433
2-[3-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
CID 6086663
(5Z)-5-[[1-[(2-chloro-4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126219100
(5Z)-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126138385
(5E)-3-ethyl-5-[(1-ethylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1210323

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126146559) is (5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCn1cc(/C=C2/SC(=O)N(CCOC)C2=O)c2ccccc21.
What is the InChIKey of (5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QWVOQIOMLNAKQI-LFIBNONCSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-3-8-19-12-13(14-6-4-5-7-15(14)19)11-16-17(21)20(9-10-23-2)18(22)24-16/h1,4-7,11-12H,8-10H2,2H3/b16-11+.
What are the key properties of (5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 340.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126146559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).