3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile

C21H15N3O2S — CID 57489716

IUPAC3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
SMILESCc1c(/C=C2/SC(=O)NC2=O)c2ccccc2n1Cc1cccc(C#N)c1
InChIInChI=1S/C21H15N3O2S/c1-13-17(10-19-20(25)23-21(26)27-19)16-7-2-3-8-18(16)24(13)12-15-6-4-5-14(9-15)11-22/h2-10H,12H2,1H3,(H,23,25,26)/b19-10+
InChIKeyXZOJCWSEYPZQGJ-VXLYETTFSA-N
MW373.44 g/mol
LogP4.19
Rot. Bonds3

About 3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile

3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile (PubChem CID 57489716) has the molecular formula C21H15N3O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
PubChem CID57489716
Molecular FormulaC21H15N3O2S
Molecular Weight373.44 g/mol
Exact Mass373.09
IUPAC Name3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
SMILESCc1c(/C=C2/SC(=O)NC2=O)c2ccccc2n1Cc1cccc(C#N)c1
InChIInChI=1S/C21H15N3O2S/c1-13-17(10-19-20(25)23-21(26)27-19)16-7-2-3-8-18(16)24(13)12-15-6-4-5-14(9-15)11-22/h2-10H,12H2,1H3,(H,23,25,26)/b19-10+
InChIKeyXZOJCWSEYPZQGJ-VXLYETTFSA-N
XLogP4.19
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 54.19
H-Bond Donors ≤ 51
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 3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile (CID 57489716) is 3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile is Cc1c(/C=C2/SC(=O)NC2=O)c2ccccc2n1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The InChIKey is XZOJCWSEYPZQGJ-VXLYETTFSA-N. The full InChI is InChI=1S/C21H15N3O2S/c1-13-17(10-19-20(25)23-21(26)27-19)16-7-2-3-8-18(16)24(13)12-15-6-4-5-14(9-15)11-22/h2-10H,12H2,1H3,(H,23,25,26)/b19-10+.
What are the key properties of 3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile has a molecular weight of 373.44 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 57489716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).