2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide

C23H16F6N4O5S2 — CID 86659618

About 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide

2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide (PubChem CID 86659618) has the molecular formula C23H16F6N4O5S2 and a molecular weight of 606.53 g/mol. Its IUPAC name is 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide
• PubChem CID: 86659618
• Molecular Formula: C23H16F6N4O5S2
• Molecular Weight: 606.53 g/mol
• Exact Mass: 606.05
• IUPAC Name: 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide
• SMILES: CS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C23H16F6N4O5S2/c1-40(37,38)31-19(34)11-32-20(35)18(39-21(32)36)7-12-2-5-17-14(6-12)9-30-33(17)10-13-3-4-15(22(24,25)26)8-16(13)23(27,28)29/h2-9H,10-11H2,1H3,(H,31,34)/b18-7-
• InChIKey: VYLZFCAFSZELRI-WSVATBPTSA-N
• XLogP: 4.23
• TPSA: 118.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.53
LogP ≤ 5	4.23
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 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide?

The IUPAC name of 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide (CID 86659618) is 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide.

What is the SMILES notation for 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide?

The canonical SMILES for 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide is CS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C1=O.

What is the InChIKey of 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide?

The InChIKey is VYLZFCAFSZELRI-WSVATBPTSA-N. The full InChI is InChI=1S/C23H16F6N4O5S2/c1-40(37,38)31-19(34)11-32-20(35)18(39-21(32)36)7-12-2-5-17-14(6-12)9-30-33(17)10-13-3-4-15(22(24,25)26)8-16(13)23(27,28)29/h2-9H,10-11H2,1H3,(H,31,34)/b18-7-.

What are the key properties of 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide?

2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide has a molecular weight of 606.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 86659618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).