5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione

C23H15ClF3N5O2S — CID 76814563

IUPAC5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1ncc[nH]1
InChIInChI=1S/C23H15ClF3N5O2S/c24-16-3-2-14(17(9-16)23(25,26)27)11-32-18-4-1-13(7-15(18)10-30-32)8-19-21(33)31(22(34)35-19)12-20-28-5-6-29-20/h1-10H,11-12H2,(H,28,29)
InChIKeyPQEOPFFNKQWANA-UHFFFAOYSA-N
MW517.92 g/mol
LogP5.72
Rot. Bonds5

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 76814563) has the molecular formula C23H15ClF3N5O2S and a molecular weight of 517.92 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID76814563
Molecular FormulaC23H15ClF3N5O2S
Molecular Weight517.92 g/mol
Exact Mass517.06
IUPAC Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1ncc[nH]1
InChIInChI=1S/C23H15ClF3N5O2S/c24-16-3-2-14(17(9-16)23(25,26)27)11-32-18-4-1-13(7-15(18)10-30-32)8-19-21(33)31(22(34)35-19)12-20-28-5-6-29-20/h1-10H,11-12H2,(H,28,29)
InChIKeyPQEOPFFNKQWANA-UHFFFAOYSA-N
XLogP5.72
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.92
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 76814563) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1ncc[nH]1.
What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is PQEOPFFNKQWANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF3N5O2S/c24-16-3-2-14(17(9-16)23(25,26)27)11-32-18-4-1-13(7-15(18)10-30-32)8-19-21(33)31(22(34)35-19)12-20-28-5-6-29-20/h1-10H,11-12H2,(H,28,29).
What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione?
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 517.92 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1H-imidazol-2-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).