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

C20H13N3O2S — CID 67698636

IUPAC3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc3c(C=C4NC(=O)SC4=O)cccc32)c1
InChIInChI=1S/C20H13N3O2S/c21-11-13-3-1-4-14(9-13)12-23-8-7-16-15(5-2-6-18(16)23)10-17-19(24)26-20(25)22-17/h1-10H,12H2,(H,22,25)
InChIKeyNEWKFVWNHJZHMD-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.89
Rot. Bonds3

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

3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 67698636) has the molecular formula C20H13N3O2S and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile
PubChem CID67698636
Molecular FormulaC20H13N3O2S
Molecular Weight359.41 g/mol
Exact Mass359.07
IUPAC Name3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc3c(C=C4NC(=O)SC4=O)cccc32)c1
InChIInChI=1S/C20H13N3O2S/c21-11-13-3-1-4-14(9-13)12-23-8-7-16-15(5-2-6-18(16)23)10-17-19(24)26-20(25)22-17/h1-10H,12H2,(H,22,25)
InChIKeyNEWKFVWNHJZHMD-UHFFFAOYSA-N
XLogP3.89
TPSA74.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67698980
(5Z)-5-[[1-[(3-methylphenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973244
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67662108
4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67661749
3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile
CID 22439888
4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67698541
3-[[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 57489716
3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 43120908
(5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973409
3-[(4-cyanoindol-1-yl)methyl]benzoic acid
CID 107918513
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile (CID 67698636) is 3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile is N#Cc1cccc(Cn2ccc3c(C=C4NC(=O)SC4=O)cccc32)c1.
What is the InChIKey of 3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is NEWKFVWNHJZHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2S/c21-11-13-3-1-4-14(9-13)12-23-8-7-16-15(5-2-6-18(16)23)10-17-19(24)26-20(25)22-17/h1-10H,12H2,(H,22,25).
What are the key properties of 3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile?
3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 359.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 67698636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).