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

C24H20ClF3N4O3S — CID 90307845

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-morpholin-3-yl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 90307845) has the molecular formula C24H20ClF3N4O3S and a molecular weight of 536.96 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-morpholin-3-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-[[(3S)-morpholin-3-yl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 90307845
• Molecular Formula: C24H20ClF3N4O3S
• Molecular Weight: 536.96 g/mol
• Exact Mass: 536.09
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-morpholin-3-yl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C[C@H]1COCCN1
• InChI: InChI=1S/C24H20ClF3N4O3S/c25-17-3-2-15(19(9-17)24(26,27)28)11-32-20-4-1-14(7-16(20)10-30-32)8-21-22(33)31(23(34)36-21)12-18-13-35-6-5-29-18/h1-4,7-10,18,29H,5-6,11-13H2/b21-8-/t18-/m0/s1
• InChIKey: IVAGGJMBSIVHFX-PXSLILGDSA-N
• XLogP: 4.78
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.96
LogP ≤ 5	4.78
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-[[(3S)-morpholin-3-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-[[(3S)-morpholin-3-yl]methyl]-1,3-thiazolidine-2,4-dione (CID 90307845) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-morpholin-3-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-[[(3S)-morpholin-3-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-[[(3S)-morpholin-3-yl]methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1C[C@H]1COCCN1.

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

The InChIKey is IVAGGJMBSIVHFX-PXSLILGDSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3S/c25-17-3-2-15(19(9-17)24(26,27)28)11-32-20-4-1-14(7-16(20)10-30-32)8-21-22(33)31(23(34)36-21)12-18-13-35-6-5-29-18/h1-4,7-10,18,29H,5-6,11-13H2/b21-8-/t18-/m0/s1.

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[[(3S)-morpholin-3-yl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 536.96 g/mol, XLogP of 4.78, 5 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-[[(3S)-morpholin-3-yl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90307845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).