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

C23H14ClF3N4O2S2 — CID 76814668

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1,3-thiazol-4-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 76814668) has the molecular formula C23H14ClF3N4O2S2 and a molecular weight of 534.97 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1,3-thiazol-4-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1,3-thiazol-4-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 76814668
• Molecular Formula: C23H14ClF3N4O2S2
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.02
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1,3-thiazol-4-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1cscn1
• InChI: InChI=1S/C23H14ClF3N4O2S2/c24-16-3-2-14(18(7-16)23(25,26)27)9-31-19-4-1-13(5-15(19)8-29-31)6-20-21(32)30(22(33)35-20)10-17-11-34-12-28-17/h1-8,11-12H,9-10H2
• InChIKey: KRLPBCWIPAVTQH-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 68.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
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 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1,3-thiazol-4-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1,3-thiazol-4-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 76814668) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1,3-thiazol-4-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-(1,3-thiazol-4-ylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1,3-thiazol-4-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1cscn1.

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

The InChIKey is KRLPBCWIPAVTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N4O2S2/c24-16-3-2-14(18(7-16)23(25,26)27)9-31-19-4-1-13(5-15(19)8-29-31)6-20-21(32)30(22(33)35-20)10-17-11-34-12-28-17/h1-8,11-12H,9-10H2.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(1,3-thiazol-4-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 534.97 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-(1,3-thiazol-4-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).