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

C19H13FN2O2S — CID 67698980

IUPAC4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(=Cc2cccc3c2ccn3Cc2ccc(F)cc2)C(=O)S1
InChIInChI=1S/C19H13FN2O2S/c20-14-6-4-12(5-7-14)11-22-9-8-15-13(2-1-3-17(15)22)10-16-18(23)25-19(24)21-16/h1-10H,11H2,(H,21,24)
InChIKeyZHESELLZWIHJEI-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.15
Rot. Bonds3

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

4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione (PubChem CID 67698980) has the molecular formula C19H13FN2O2S and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
PubChem CID67698980
Molecular FormulaC19H13FN2O2S
Molecular Weight352.39 g/mol
Exact Mass352.07
IUPAC Name4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(=Cc2cccc3c2ccn3Cc2ccc(F)cc2)C(=O)S1
InChIInChI=1S/C19H13FN2O2S/c20-14-6-4-12(5-7-14)11-22-9-8-15-13(2-1-3-17(15)22)10-16-18(23)25-19(24)21-16/h1-10H,11H2,(H,21,24)
InChIKeyZHESELLZWIHJEI-UHFFFAOYSA-N
XLogP4.15
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[[4-[(2,5-dioxo-1,3-thiazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 67698636
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
4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67698541
(5Z)-5-[[1-[(3-methylphenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973244
(5Z)-5-[[1-(3-phenylpropyl)indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973409
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973349
1-[(4-tert-butylphenyl)methyl]indole-4-carbaldehyde
CID 155672678
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
1-[[4-(trifluoromethyl)phenyl]methyl]indole-4-carbaldehyde
CID 11044881
(5Z)-5-[[1-(4-fluorophenyl)sulfonylindol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973365

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione (CID 67698980) is 4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione is O=C1NC(=Cc2cccc3c2ccn3Cc2ccc(F)cc2)C(=O)S1.
What is the InChIKey of 4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The InChIKey is ZHESELLZWIHJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O2S/c20-14-6-4-12(5-7-14)11-22-9-8-15-13(2-1-3-17(15)22)10-16-18(23)25-19(24)21-16/h1-10H,11H2,(H,21,24).
What are the key properties of 4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione has a molecular weight of 352.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67698980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).