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

C20H11F6N3O2S — CID 86659667

IUPAC5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1
InChIInChI=1S/C20H11F6N3O2S/c21-19(22,23)13-3-2-11(14(7-13)20(24,25)26)9-29-15-4-1-10(5-12(15)8-27-29)6-16-17(30)28-18(31)32-16/h1-8H,9H2,(H,28,30,31)
InChIKeyAOHROFAHXVUHAR-UHFFFAOYSA-N
MW471.38 g/mol
LogP5.45
Rot. Bonds3

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

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 86659667) has the molecular formula C20H11F6N3O2S and a molecular weight of 471.38 g/mol. Its IUPAC name is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID86659667
Molecular FormulaC20H11F6N3O2S
Molecular Weight471.38 g/mol
Exact Mass471.05
IUPAC Name5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1
InChIInChI=1S/C20H11F6N3O2S/c21-19(22,23)13-3-2-11(14(7-13)20(24,25)26)9-29-15-4-1-10(5-12(15)8-27-29)6-16-17(30)28-18(31)32-16/h1-8H,9H2,(H,28,30,31)
InChIKeyAOHROFAHXVUHAR-UHFFFAOYSA-N
XLogP5.45
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.38
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 86659667) is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1.
What is the InChIKey of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is AOHROFAHXVUHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F6N3O2S/c21-19(22,23)13-3-2-11(14(7-13)20(24,25)26)9-29-15-4-1-10(5-12(15)8-27-29)6-16-17(30)28-18(31)32-16/h1-8H,9H2,(H,28,30,31).
What are the key properties of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 471.38 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86659667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).