(3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate

C28H26ClF3N4O4S — CID 87278041

About (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate

(3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 87278041) has the molecular formula C28H26ClF3N4O4S and a molecular weight of 607.05 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate
• PubChem CID: 87278041
• Molecular Formula: C28H26ClF3N4O4S
• Molecular Weight: 607.05 g/mol
• Exact Mass: 606.13
• IUPAC Name: (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate
• SMILES: CC(C)(C)[N+]1(C(=O)[O-])CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1
• InChI: InChI=1S/C28H26ClF3N4O4S/c1-27(2,3)36(26(39)40)9-8-20(15-36)35-24(37)23(41-25(35)38)11-16-4-7-22-18(10-16)13-33-34(22)14-17-5-6-19(29)12-21(17)28(30,31)32/h4-7,10-13,20H,8-9,14-15H2,1-3H3/b23-11-/t20-,36?/m1/s1
• InChIKey: IAPLACDWXPVPJX-JJDJVZCWSA-N
• XLogP: 5.52
• TPSA: 95.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.05
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate?

The IUPAC name of (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate (CID 87278041) is (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate.

What is the SMILES notation for (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate?

The canonical SMILES for (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1.

What is the InChIKey of (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate?

The InChIKey is IAPLACDWXPVPJX-JJDJVZCWSA-N. The full InChI is InChI=1S/C28H26ClF3N4O4S/c1-27(2,3)36(26(39)40)9-8-20(15-36)35-24(37)23(41-25(35)38)11-16-4-7-22-18(10-16)13-33-34(22)14-17-5-6-19(29)12-21(17)28(30,31)32/h4-7,10-13,20H,8-9,14-15H2,1-3H3/b23-11-/t20-,36?/m1/s1.

What are the key properties of (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate?

(3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 607.05 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-tert-butyl-3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 87278041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).