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

C22H19FN2O2S — CID 21214475

IUPAC(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O
InChIInChI=1S/C22H19FN2O2S/c1-14(2)25-21(26)20(28-22(25)27)11-16-13-24(19-6-4-3-5-18(16)19)12-15-7-9-17(23)10-8-15/h3-11,13-14H,12H2,1-2H3/b20-11-
InChIKeyPHFVBYKOPGBEST-JAIQZWGSSA-N
MW394.47 g/mol
LogP5.27
Rot. Bonds4

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

(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 21214475) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is (5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID21214475
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O
InChIInChI=1S/C22H19FN2O2S/c1-14(2)25-21(26)20(28-22(25)27)11-16-13-24(19-6-4-3-5-18(16)19)12-15-7-9-17(23)10-8-15/h3-11,13-14H,12H2,1-2H3/b20-11-
InChIKeyPHFVBYKOPGBEST-JAIQZWGSSA-N
XLogP5.27
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-propan-2-yl-5-[(1-prop-2-ynylindol-3-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3440154
(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 2289286
(5E)-3-[(2R)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126025685
(5E)-3-[(2S)-butan-2-yl]-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126025690
ethyl 2-[3-[(E)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 126028191
2-[3-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]-N,N-diethylacetamide
CID 126133896
methyl 5-[[(5E)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 6370576
(5E)-3-benzyl-2-benzylimino-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 6372657
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126079721
methyl (2S)-2-[(5E)-5-[[1-(naphthalen-2-ylmethyl)indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126072945
methyl (2S)-2-[(5E)-5-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126110284
(5E)-5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126234384

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 21214475) is (5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O.
What is the InChIKey of (5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is PHFVBYKOPGBEST-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-14(2)25-21(26)20(28-22(25)27)11-16-13-24(19-6-4-3-5-18(16)19)12-15-7-9-17(23)10-8-15/h3-11,13-14H,12H2,1-2H3/b20-11-.
What are the key properties of (5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 394.47 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21214475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).