5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione

C18H13N3O2S — CID 22439793

IUPAC5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione
SMILESC=C1SC(=O)N(c2cccc3c2ccn3Cc2ccncc2)C1=O
InChIInChI=1S/C18H13N3O2S/c1-12-17(22)21(18(23)24-12)16-4-2-3-15-14(16)7-10-20(15)11-13-5-8-19-9-6-13/h2-10H,1,11H2
InChIKeyQOLMVMYEMGFJJM-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.80
Rot. Bonds3

About 5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione

5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 22439793) has the molecular formula C18H13N3O2S and a molecular weight of 335.39 g/mol. Its IUPAC name is 5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID22439793
Molecular FormulaC18H13N3O2S
Molecular Weight335.39 g/mol
Exact Mass335.07
IUPAC Name5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione
SMILESC=C1SC(=O)N(c2cccc3c2ccn3Cc2ccncc2)C1=O
InChIInChI=1S/C18H13N3O2S/c1-12-17(22)21(18(23)24-12)16-4-2-3-15-14(16)7-10-20(15)11-13-5-8-19-9-6-13/h2-10H,1,11H2
InChIKeyQOLMVMYEMGFJJM-UHFFFAOYSA-N
XLogP3.80
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.80
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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Related Compounds

3-[[4-(4-methylidene-2,5-dioxo-1,3-thiazolidin-3-yl)indol-1-yl]methyl]benzonitrile
CID 22439888
3-[1-[(3,4-dimethoxyphenyl)methyl]indol-4-yl]-4-methylidene-1,3-thiazolidine-2,5-dione
CID 22439825
2-[[1-(pyridin-4-ylmethyl)indol-4-yl]methylamino]ethanol
CID 176845459
4-propan-2-yloxy-1-(pyridin-4-ylmethyl)indole
CID 83173873
4-bromo-1-(2-pyridin-4-ylethyl)indole
CID 116625918
6-fluoro-1-(pyridin-4-ylmethyl)indole
CID 116619843
1-(pyridin-4-ylmethyl)pyridin-2-one
CID 112684898
N-[[1-(pyridin-4-ylmethyl)indol-6-yl]methyl]propan-1-amine
CID 102916765
1-[[4-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde
CID 11044881
1-(pyridin-4-ylmethyl)indole-6-carbonitrile
CID 107916985
2-[1-(pyridin-4-ylmethyl)indol-3-yl]acetic acid
CID 22071716
1-[(4-fluorophenyl)methyl]-4-piperazin-1-ylindole
CID 123546068

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione (CID 22439793) is 5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione is C=C1SC(=O)N(c2cccc3c2ccn3Cc2ccncc2)C1=O.
What is the InChIKey of 5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QOLMVMYEMGFJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O2S/c1-12-17(22)21(18(23)24-12)16-4-2-3-15-14(16)7-10-20(15)11-13-5-8-19-9-6-13/h2-10H,1,11H2.
What are the key properties of 5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione?
5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 335.39 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-3-[1-(pyridin-4-ylmethyl)indol-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 22439793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).