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

C27H19ClF3N7O2S — CID 58530638

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(1H-imidazol-2-ylmethyl)imidazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58530638) has the molecular formula C27H19ClF3N7O2S and a molecular weight of 598.01 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(1H-imidazol-2-ylmethyl)imidazol-2-yl]methyl]-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-(1H-imidazol-2-ylmethyl)imidazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 58530638
• Molecular Formula: C27H19ClF3N7O2S
• Molecular Weight: 598.01 g/mol
• Exact Mass: 597.10
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(1H-imidazol-2-ylmethyl)imidazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1nccn1Cc1ncc[nH]1
• InChI: InChI=1S/C27H19ClF3N7O2S/c28-19-3-2-17(20(11-19)27(29,30)31)13-38-21-4-1-16(9-18(21)12-35-38)10-22-25(39)37(26(40)41-22)15-24-34-7-8-36(24)14-23-32-5-6-33-23/h1-12H,13-15H2,(H,32,33)/b22-10-
• InChIKey: NFCVXJQFFIEPCQ-YVNNLAQVSA-N
• XLogP: 5.96
• TPSA: 101.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.01
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(1H-imidazol-2-ylmethyl)imidazol-2-yl]methyl]-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-(1H-imidazol-2-ylmethyl)imidazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 58530638) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(1H-imidazol-2-ylmethyl)imidazol-2-yl]methyl]-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-(1H-imidazol-2-ylmethyl)imidazol-2-yl]methyl]-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-(1H-imidazol-2-ylmethyl)imidazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1Cc1nccn1Cc1ncc[nH]1.

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

The InChIKey is NFCVXJQFFIEPCQ-YVNNLAQVSA-N. The full InChI is InChI=1S/C27H19ClF3N7O2S/c28-19-3-2-17(20(11-19)27(29,30)31)13-38-21-4-1-16(9-18(21)12-35-38)10-22-25(39)37(26(40)41-22)15-24-34-7-8-36(24)14-23-32-5-6-33-23/h1-12H,13-15H2,(H,32,33)/b22-10-.

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[1-(1H-imidazol-2-ylmethyl)imidazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 598.01 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1H-imidazol-2-ylmethyl)imidazol-2-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).