(5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

C24H21F3N4O4S — CID 58311760

About (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311760) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 58311760
• Molecular Formula: C24H21F3N4O4S
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.12
• IUPAC Name: (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: COc1ccc(Cn2ncc3cc(/C=C4\SC(N5C[C@@H](O)[C@H](O)C5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H21F3N4O4S/c1-35-16-4-3-14(17(8-16)24(25,26)27)10-31-18-5-2-13(6-15(18)9-28-31)7-21-22(34)29-23(36-21)30-11-19(32)20(33)12-30/h2-9,19-20,32-33H,10-12H2,1H3/b21-7-/t19-,20-/m1/s1
• InChIKey: GIUUEDBMOSMTID-HXXKXOTHSA-N
• XLogP: 3.12
• TPSA: 100.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
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 (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311760) is (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is COc1ccc(Cn2ncc3cc(/C=C4\SC(N5C[C@@H](O)[C@H](O)C5)=NC4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is GIUUEDBMOSMTID-HXXKXOTHSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c1-35-16-4-3-14(17(8-16)24(25,26)27)10-31-18-5-2-13(6-15(18)9-28-31)7-21-22(34)29-23(36-21)30-11-19(32)20(33)12-30/h2-9,19-20,32-33H,10-12H2,1H3/b21-7-/t19-,20-/m1/s1.

What are the key properties of (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

(5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 518.52 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).