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

C25H24ClF3N4O2S — CID 58530508

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

(5Z)-3-[(2S)-2-amino-4-methylpentyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58530508) has the molecular formula C25H24ClF3N4O2S and a molecular weight of 537.01 g/mol. Its IUPAC name is (5Z)-3-[(2S)-2-amino-4-methylpentyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2S)-2-amino-4-methylpentyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 58530508
• Molecular Formula: C25H24ClF3N4O2S
• Molecular Weight: 537.01 g/mol
• Exact Mass: 536.13
• IUPAC Name: (5Z)-3-[(2S)-2-amino-4-methylpentyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)C[C@H](N)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C25H24ClF3N4O2S/c1-14(2)7-19(30)13-32-23(34)22(36-24(32)35)9-15-3-6-21-17(8-15)11-31-33(21)12-16-4-5-18(26)10-20(16)25(27,28)29/h3-6,8-11,14,19H,7,12-13,30H2,1-2H3/b22-9-/t19-/m0/s1
• InChIKey: HVEAJXGHXRDYSO-INQBOMSASA-N
• XLogP: 6.17
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.01
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-3-[(2S)-2-amino-4-methylpentyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(2S)-2-amino-4-methylpentyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58530508) is (5Z)-3-[(2S)-2-amino-4-methylpentyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(2S)-2-amino-4-methylpentyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)C[C@H](N)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O.

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

The InChIKey is HVEAJXGHXRDYSO-INQBOMSASA-N. The full InChI is InChI=1S/C25H24ClF3N4O2S/c1-14(2)7-19(30)13-32-23(34)22(36-24(32)35)9-15-3-6-21-17(8-15)11-31-33(21)12-16-4-5-18(26)10-20(16)25(27,28)29/h3-6,8-11,14,19H,7,12-13,30H2,1-2H3/b22-9-/t19-/m0/s1.

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

(5Z)-3-[(2S)-2-amino-4-methylpentyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 537.01 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2S)-2-amino-4-methylpentyl]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).