(4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C26H22ClF3N4O5S — CID 90307572

About (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 90307572) has the molecular formula C26H22ClF3N4O5S and a molecular weight of 595.00 g/mol. Its IUPAC name is (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
• PubChem CID: 90307572
• Molecular Formula: C26H22ClF3N4O5S
• Molecular Weight: 595.00 g/mol
• Exact Mass: 594.10
• IUPAC Name: (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
• SMILES: CC1(C)OC[C@@H](CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)N1C(=O)O
• InChI: InChI=1S/C26H22ClF3N4O5S/c1-25(2)34(23(36)37)18(13-39-25)12-32-22(35)21(40-24(32)38)8-14-3-6-20-16(7-14)10-31-33(20)11-15-4-5-17(27)9-19(15)26(28,29)30/h3-10,18H,11-13H2,1-2H3,(H,36,37)/b21-8-/t18-/m1/s1
• InChIKey: IAFYNUYUFJEWRC-CEVOVPAXSA-N
• XLogP: 5.91
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.00
LogP ≤ 5	5.91
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 (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?

The IUPAC name of (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 90307572) is (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

What is the SMILES notation for (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?

The canonical SMILES for (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@@H](CN2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)N1C(=O)O.

What is the InChIKey of (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?

The InChIKey is IAFYNUYUFJEWRC-CEVOVPAXSA-N. The full InChI is InChI=1S/C26H22ClF3N4O5S/c1-25(2)34(23(36)37)18(13-39-25)12-32-22(35)21(40-24(32)38)8-14-3-6-20-16(7-14)10-31-33(20)11-15-4-5-17(27)9-19(15)26(28,29)30/h3-10,18H,11-13H2,1-2H3,(H,36,37)/b21-8-/t18-/m1/s1.

What are the key properties of (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?

(4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 595.00 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 90307572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).