(2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate

C30H28F6N4O4S — CID 87277931

About (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate

(2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate (PubChem CID 87277931) has the molecular formula C30H28F6N4O4S and a molecular weight of 654.63 g/mol. Its IUPAC name is (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate
• PubChem CID: 87277931
• Molecular Formula: C30H28F6N4O4S
• Molecular Weight: 654.63 g/mol
• Exact Mass: 654.17
• IUPAC Name: (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate
• SMILES: CC(C)(C)[N+]1(C(=O)[O-])CCC[C@H]1CN1C(=O)SC(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C30H28F6N4O4S/c1-28(2,3)40(27(43)44)10-4-5-21(40)16-38-25(41)24(45-26(38)42)12-17-6-9-23-19(11-17)14-37-39(23)15-18-7-8-20(29(31,32)33)13-22(18)30(34,35)36/h6-9,11-14,21H,4-5,10,15-16H2,1-3H3/t21-,40?/m0/s1
• InChIKey: YZNNGVYINHYTSQ-IJMHSEOPSA-N
• XLogP: 6.28
• TPSA: 95.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.63
LogP ≤ 5	6.28
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 (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate?

The IUPAC name of (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate (CID 87277931) is (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate.

What is the SMILES notation for (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate?

The canonical SMILES for (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])CCC[C@H]1CN1C(=O)SC(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C1=O.

What is the InChIKey of (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate?

The InChIKey is YZNNGVYINHYTSQ-IJMHSEOPSA-N. The full InChI is InChI=1S/C30H28F6N4O4S/c1-28(2,3)40(27(43)44)10-4-5-21(40)16-38-25(41)24(45-26(38)42)12-17-6-9-23-19(11-17)14-37-39(23)15-18-7-8-20(29(31,32)33)13-22(18)30(34,35)36/h6-9,11-14,21H,4-5,10,15-16H2,1-3H3/t21-,40?/m0/s1.

What are the key properties of (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate?

(2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 654.63 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 87277931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).