2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile

C23H15N3O2S — CID 5227121

IUPAC2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
SMILESC#CCN1C(=O)SC(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C23H15N3O2S/c1-2-11-26-22(27)21(29-23(26)28)12-18-15-25(20-10-6-5-9-19(18)20)14-17-8-4-3-7-16(17)13-24/h1,3-10,12,15H,11,14H2
InChIKeyPFJXGGHDVWNGML-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.23
Rot. Bonds4

About 2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile

2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 5227121) has the molecular formula C23H15N3O2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
PubChem CID5227121
Molecular FormulaC23H15N3O2S
Molecular Weight397.46 g/mol
Exact Mass397.09
IUPAC Name2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
SMILESC#CCN1C(=O)SC(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C1=O
InChIInChI=1S/C23H15N3O2S/c1-2-11-26-22(27)21(29-23(26)28)12-18-15-25(20-10-6-5-9-19(18)20)14-17-8-4-3-7-16(17)13-24/h1,3-10,12,15H,11,14H2
InChIKeyPFJXGGHDVWNGML-UHFFFAOYSA-N
XLogP4.23
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.23
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
(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2289286
2-[(5E)-5-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methylphenyl)acetamide
CID 5455462
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-phenoxyethyl)indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 126142258
2-[[(5E)-5-(naphthalen-1-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126156427
(5E)-3-(2-methoxyethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126146559
(5E)-3-ethyl-5-[(1-ethylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1210323
(5E)-5-[[1-[(2R)-butan-2-yl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1265471
(5Z)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 126230569
4-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 126146311
(5E)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6490258

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile (CID 5227121) is 2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is C#CCN1C(=O)SC(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C1=O.
What is the InChIKey of 2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is PFJXGGHDVWNGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N3O2S/c1-2-11-26-22(27)21(29-23(26)28)12-18-15-25(20-10-6-5-9-19(18)20)14-17-8-4-3-7-16(17)13-24/h1,3-10,12,15H,11,14H2.
What are the key properties of 2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 397.46 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 5227121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).