methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate

C28H23F6N5O4S — CID 58311792

About methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate

methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate (PubChem CID 58311792) has the molecular formula C28H23F6N5O4S and a molecular weight of 639.58 g/mol. Its IUPAC name is methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate
• PubChem CID: 58311792
• Molecular Formula: C28H23F6N5O4S
• Molecular Weight: 639.58 g/mol
• Exact Mass: 639.14
• IUPAC Name: methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)C1CN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)C1
• InChI: InChI=1S/C28H23F6N5O4S/c1-43-23(40)6-7-35-24(41)18-12-38(13-18)26-37-25(42)22(44-26)9-15-2-5-21-17(8-15)11-36-39(21)14-16-3-4-19(27(29,30)31)10-20(16)28(32,33)34/h2-5,8-11,18H,6-7,12-14H2,1H3,(H,35,41)/b22-9-
• InChIKey: GFAWWNILEBEHST-AFPJDJCSSA-N
• XLogP: 4.70
• TPSA: 105.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate (CID 58311792) is methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate.

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

The canonical SMILES for methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate is COC(=O)CCNC(=O)C1CN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)C1.

What is the InChIKey of methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate?

The InChIKey is GFAWWNILEBEHST-AFPJDJCSSA-N. The full InChI is InChI=1S/C28H23F6N5O4S/c1-43-23(40)6-7-35-24(41)18-12-38(13-18)26-37-25(42)22(44-26)9-15-2-5-21-17(8-15)11-36-39(21)14-16-3-4-19(27(29,30)31)10-20(16)28(32,33)34/h2-5,8-11,18H,6-7,12-14H2,1H3,(H,35,41)/b22-9-.

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

methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate has a molecular weight of 639.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]azetidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 58311792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).