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

C21H12F6N2O2S — CID 18973349

IUPAC(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cccc3c2ccn3Cc2ccc(C(F)(F)F)cc2C(F)(F)F)S1
InChIInChI=1S/C21H12F6N2O2S/c22-20(23,24)13-5-4-12(15(9-13)21(25,26)27)10-29-7-6-14-11(2-1-3-16(14)29)8-17-18(30)28-19(31)32-17/h1-9H,10H2,(H,28,30,31)/b17-8-
InChIKeyKGPZEXMYAXGROQ-IUXPMGMMSA-N
MW470.39 g/mol
LogP6.05
Rot. Bonds3

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18973349) has the molecular formula C21H12F6N2O2S and a molecular weight of 470.39 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18973349
Molecular FormulaC21H12F6N2O2S
Molecular Weight470.39 g/mol
Exact Mass470.05
IUPAC Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cccc3c2ccn3Cc2ccc(C(F)(F)F)cc2C(F)(F)F)S1
InChIInChI=1S/C21H12F6N2O2S/c22-20(23,24)13-5-4-12(15(9-13)21(25,26)27)10-29-7-6-14-11(2-1-3-16(14)29)8-17-18(30)28-19(31)32-17/h1-9H,10H2,(H,28,30,31)/b17-8-
InChIKeyKGPZEXMYAXGROQ-IUXPMGMMSA-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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 18973349) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cccc3c2ccn3Cc2ccc(C(F)(F)F)cc2C(F)(F)F)S1.
What is the InChIKey of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KGPZEXMYAXGROQ-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H12F6N2O2S/c22-20(23,24)13-5-4-12(15(9-13)21(25,26)27)10-29-7-6-14-11(2-1-3-16(14)29)8-17-18(30)28-19(31)32-17/h1-9H,10H2,(H,28,30,31)/b17-8-.
What are the key properties of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-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 (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18973349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).