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

C24H20F3IN4O3S — CID 162589835

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

(5Z)-5-[[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(morpholin-3-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 162589835) has the molecular formula C24H20F3IN4O3S and a molecular weight of 628.41 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(morpholin-3-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(morpholin-3-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 162589835
• Molecular Formula: C24H20F3IN4O3S
• Molecular Weight: 628.41 g/mol
• Exact Mass: 628.03
• IUPAC Name: (5Z)-5-[[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(morpholin-3-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(I)cc3C(F)(F)F)c2)C(=O)N1CC1COCCN1
• InChI: InChI=1S/C24H20F3IN4O3S/c25-24(26,27)19-9-17(28)3-2-15(19)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-
• InChIKey: PHAGQUHAWNDNMQ-WNFQYIGGSA-N
• XLogP: 4.73
• 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	628.41
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(morpholin-3-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(morpholin-3-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 162589835) is (5Z)-5-[[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(morpholin-3-ylmethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(morpholin-3-ylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(morpholin-3-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(I)cc3C(F)(F)F)c2)C(=O)N1CC1COCCN1.

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

The InChIKey is PHAGQUHAWNDNMQ-WNFQYIGGSA-N. The full InChI is InChI=1S/C24H20F3IN4O3S/c25-24(26,27)19-9-17(28)3-2-15(19)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-.

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

(5Z)-5-[[1-[[4-iodo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(morpholin-3-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 628.41 g/mol, XLogP of 4.73, 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-iodo-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-(morpholin-3-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 162589835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).