(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione

C26H24ClF3N4O3S — CID 54674251

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 54674251) has the molecular formula C26H24ClF3N4O3S and a molecular weight of 565.02 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 54674251
• Molecular Formula: C26H24ClF3N4O3S
• Molecular Weight: 565.02 g/mol
• Exact Mass: 564.12
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CCN(CCO)CC1
• InChI: InChI=1S/C26H24ClF3N4O3S/c27-19-3-2-17(21(13-19)26(28,29)30)15-33-22-4-1-16(11-18(22)14-31-33)12-23-24(36)34(25(37)38-23)20-5-7-32(8-6-20)9-10-35/h1-4,11-14,20,35H,5-10,15H2/b23-12-
• InChIKey: KQTLUHSOTNWOAQ-FMCGGJTJSA-N
• XLogP: 5.25
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.02
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 54674251) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C1CCN(CCO)CC1.

What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The InChIKey is KQTLUHSOTNWOAQ-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3S/c27-19-3-2-17(21(13-19)26(28,29)30)15-33-22-4-1-16(11-18(22)14-31-33)12-23-24(36)34(25(37)38-23)20-5-7-32(8-6-20)9-10-35/h1-4,11-14,20,35H,5-10,15H2/b23-12-.

What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 565.02 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54674251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).