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

C21H12F6N2O2S — CID 173048269

IUPAC5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1
InChIInChI=1S/C21H12F6N2O2S/c22-20(23,24)14-3-2-13(15(9-14)21(25,26)27)10-29-6-5-12-7-11(1-4-16(12)29)8-17-18(30)28-19(31)32-17/h1-9H,10H2,(H,28,30,31)
InChIKeyKWIYISHLWBBDOK-UHFFFAOYSA-N
MW470.39 g/mol
LogP6.05
Rot. Bonds3

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

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 173048269) has the molecular formula C21H12F6N2O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID173048269
Molecular FormulaC21H12F6N2O2S
Molecular Weight470.39 g/mol
Exact Mass470.05
IUPAC Name5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1
InChIInChI=1S/C21H12F6N2O2S/c22-20(23,24)14-3-2-13(15(9-14)21(25,26)27)10-29-6-5-12-7-11(1-4-16(12)29)8-17-18(30)28-19(31)32-17/h1-9H,10H2,(H,28,30,31)
InChIKeyKWIYISHLWBBDOK-UHFFFAOYSA-N
XLogP6.05
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.39
LogP ≤ 56.05
H-Bond Donors ≤ 51
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

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86659667
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973349
2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 90307534
methyl 2-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 76814737
5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73473968
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 18973399
(5Z)-5-[[1-[(3-fluorophenyl)methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126243315
(5Z)-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86659610
4-[[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)benzonitrile
CID 86659687
5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-3-(2-morpholin-4-ylethyl)-1,3-thiazolidine-2,4-dione
CID 76814511
5-[[1-[[4-(2-hydroxypropan-2-yl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 174680661
5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87352883

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 173048269) is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc3c(ccn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1.
What is the InChIKey of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KWIYISHLWBBDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N2O2S/c22-20(23,24)14-3-2-13(15(9-14)21(25,26)27)10-29-6-5-12-7-11(1-4-16(12)29)8-17-18(30)28-19(31)32-17/h1-9H,10H2,(H,28,30,31).
What are the key properties of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 470.39 g/mol, XLogP of 6.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 173048269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).