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

C22H15N3O2S — CID 67662108

IUPAC4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(=Cc2cccc3c2ccn3Cc2ccc3ccccc3n2)C(=O)S1
InChIInChI=1S/C22H15N3O2S/c26-21-19(24-22(27)28-21)12-15-5-3-7-20-17(15)10-11-25(20)13-16-9-8-14-4-1-2-6-18(14)23-16/h1-12H,13H2,(H,24,27)
InChIKeyYGGSMBHADXCFLU-UHFFFAOYSA-N
MW385.45 g/mol
LogP4.56
Rot. Bonds3

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

4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione (PubChem CID 67662108) has the molecular formula C22H15N3O2S and a molecular weight of 385.45 g/mol. Its IUPAC name is 4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
PubChem CID67662108
Molecular FormulaC22H15N3O2S
Molecular Weight385.45 g/mol
Exact Mass385.09
IUPAC Name4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(=Cc2cccc3c2ccn3Cc2ccc3ccccc3n2)C(=O)S1
InChIInChI=1S/C22H15N3O2S/c26-21-19(24-22(27)28-21)12-15-5-3-7-20-17(15)10-11-25(20)13-16-9-8-14-4-1-2-6-18(14)23-16/h1-12H,13H2,(H,24,27)
InChIKeyYGGSMBHADXCFLU-UHFFFAOYSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 54.56
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'}

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Related Compounds

4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67661749
1-(quinolin-2-ylmethyl)indole-4-carbaldehyde
CID 18973297
4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67698980
3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 67698636
2-[(4-fluoroindol-1-yl)methyl]quinoline
CID 82782071
(5Z)-5-[[1-[(3-methylphenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973244
4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67698541
(5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973409
5-[[1-(2-ethylbutyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73473994
(5Z)-5-[[1-(2-ethylbutyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973529
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973349
(5Z)-5-[[1-(2-azido-2-phenylethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973426

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione (CID 67662108) is 4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione is O=C1NC(=Cc2cccc3c2ccn3Cc2ccc3ccccc3n2)C(=O)S1.
What is the InChIKey of 4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The InChIKey is YGGSMBHADXCFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O2S/c26-21-19(24-22(27)28-21)12-15-5-3-7-20-17(15)10-11-25(20)13-16-9-8-14-4-1-2-6-18(14)23-16/h1-12H,13H2,(H,24,27).
What are the key properties of 4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione has a molecular weight of 385.45 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(quinolin-2-ylmethyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67662108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).