(2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid

C24H19F3N4O3S — CID 58311698

About (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid

(2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid (PubChem CID 58311698) has the molecular formula C24H19F3N4O3S and a molecular weight of 500.50 g/mol. Its IUPAC name is (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid
• PubChem CID: 58311698
• Molecular Formula: C24H19F3N4O3S
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.11
• IUPAC Name: (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid
• SMILES: Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5CC[C@H]5C(=O)O)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H19F3N4O3S/c1-13-2-4-15(17(8-13)24(25,26)27)12-31-18-5-3-14(9-16(18)11-28-31)10-20-21(32)29-23(35-20)30-7-6-19(30)22(33)34/h2-5,8-11,19H,6-7,12H2,1H3,(H,33,34)/b20-10-/t19-/m0/s1
• InChIKey: TYBXZSPURVAFFP-LVWFPGDPSA-N
• XLogP: 4.54
• TPSA: 87.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid (CID 58311698) is (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5CC[C@H]5C(=O)O)=NC4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid?

The InChIKey is TYBXZSPURVAFFP-LVWFPGDPSA-N. The full InChI is InChI=1S/C24H19F3N4O3S/c1-13-2-4-15(17(8-13)24(25,26)27)12-31-18-5-3-14(9-16(18)11-28-31)10-20-21(32)29-23(35-20)30-7-6-19(30)22(33)34/h2-5,8-11,19H,6-7,12H2,1H3,(H,33,34)/b20-10-/t19-/m0/s1.

What are the key properties of (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid?

(2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid has a molecular weight of 500.50 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-2-carboxylic acid is sourced from PubChem (CID 58311698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).