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

C20H13N3O2S — CID 22439888

IUPAC3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile
SMILESC=C1C(=O)SC(=O)N1c1cccc2c1ccn2Cc1cccc(C#N)c1
InChIInChI=1S/C20H13N3O2S/c1-13-19(24)26-20(25)23(13)18-7-3-6-17-16(18)8-9-22(17)12-15-5-2-4-14(10-15)11-21/h2-10H,1,12H2
InChIKeyCVVDJWWKJHAMTF-UHFFFAOYSA-N
MW359.41 g/mol
LogP4.27
Rot. Bonds3

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

3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile (PubChem CID 22439888) has the molecular formula C20H13N3O2S and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile
PubChem CID22439888
Molecular FormulaC20H13N3O2S
Molecular Weight359.41 g/mol
Exact Mass359.07
IUPAC Name3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile
SMILESC=C1C(=O)SC(=O)N1c1cccc2c1ccn2Cc1cccc(C#N)c1
InChIInChI=1S/C20H13N3O2S/c1-13-19(24)26-20(25)23(13)18-7-3-6-17-16(18)8-9-22(17)12-15-5-2-4-14(10-15)11-21/h2-10H,1,12H2
InChIKeyCVVDJWWKJHAMTF-UHFFFAOYSA-N
XLogP4.27
TPSA66.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 54.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile (CID 22439888) is 3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile is C=C1C(=O)SC(=O)N1c1cccc2c1ccn2Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile?
The InChIKey is CVVDJWWKJHAMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O2S/c1-13-19(24)26-20(25)23(13)18-7-3-6-17-16(18)8-9-22(17)12-15-5-2-4-14(10-15)11-21/h2-10H,1,12H2.
What are the key properties of 3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile?
3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile has a molecular weight of 359.41 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 22439888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).