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

C27H27ClF3N5O3S — CID 123564995

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 123564995) has the molecular formula C27H27ClF3N5O3S and a molecular weight of 594.06 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123564995
• Molecular Formula: C27H27ClF3N5O3S
• Molecular Weight: 594.06 g/mol
• Exact Mass: 593.15
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCN1CCNC(CCO)C1
• InChI: InChI=1S/C27H27ClF3N5O3S/c28-20-3-2-18(22(13-20)27(29,30)31)15-36-23-4-1-17(11-19(23)14-33-36)12-24-25(38)35(26(39)40-24)9-8-34-7-6-32-21(16-34)5-10-37/h1-4,11-14,21,32,37H,5-10,15-16H2
• InChIKey: REINLUCSNNBGMF-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 90.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.06
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione (CID 123564995) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-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-[2-[3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1CCN1CCNC(CCO)C1.

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

The InChIKey is REINLUCSNNBGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3S/c28-20-3-2-18(22(13-20)27(29,30)31)15-36-23-4-1-17(11-19(23)14-33-36)12-24-25(38)35(26(39)40-24)9-8-34-7-6-32-21(16-34)5-10-37/h1-4,11-14,21,32,37H,5-10,15-16H2.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[2-[3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 594.06 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-[2-[3-(2-hydroxyethyl)piperazin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123564995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).