[(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid

C28H26F6N4O4S — CID 87278206

About [(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid

[(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid (PubChem CID 87278206) has the molecular formula C28H26F6N4O4S and a molecular weight of 628.60 g/mol. Its IUPAC name is [(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid
• PubChem CID: 87278206
• Molecular Formula: C28H26F6N4O4S
• Molecular Weight: 628.60 g/mol
• Exact Mass: 628.16
• IUPAC Name: [(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid
• SMILES: CC(C)(C)[C@@](C)(CN1C(=O)SC(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C1=O)NC(=O)O
• InChI: InChI=1S/C28H26F6N4O4S/c1-25(2,3)26(4,36-23(40)41)14-37-22(39)21(43-24(37)42)10-15-5-8-20-17(9-15)12-35-38(20)13-16-6-7-18(27(29,30)31)11-19(16)28(32,33)34/h5-12,36H,13-14H2,1-4H3,(H,40,41)/t26-/m1/s1
• InChIKey: UTTIFPGLASQWFS-AREMUKBSSA-N
• XLogP: 7.23
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.60
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid (CID 87278206) is [(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid.

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

The canonical SMILES for [(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid is CC(C)(C)[C@@](C)(CN1C(=O)SC(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C1=O)NC(=O)O.

What is the InChIKey of [(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid?

The InChIKey is UTTIFPGLASQWFS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26F6N4O4S/c1-25(2,3)26(4,36-23(40)41)14-37-22(39)21(43-24(37)42)10-15-5-8-20-17(9-15)12-35-38(20)13-16-6-7-18(27(29,30)31)11-19(16)28(32,33)34/h5-12,36H,13-14H2,1-4H3,(H,40,41)/t26-/m1/s1.

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

[(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid has a molecular weight of 628.60 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-2,3,3-trimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87278206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).