(5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

C24H21F3N4O4S — CID 58311529

About (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311529) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 58311529
• Molecular Formula: C24H21F3N4O4S
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.12
• IUPAC Name: (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCO[C@H](CO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(O)cc2C(F)(F)F)c1
• InChI: InChI=1S/C24H21F3N4O4S/c25-24(26,27)19-9-17(33)3-2-15(19)11-31-20-4-1-14(7-16(20)10-28-31)8-21-22(34)29-23(36-21)30-5-6-35-18(12-30)13-32/h1-4,7-10,18,32-33H,5-6,11-13H2/b21-8-/t18-/m0/s1
• InChIKey: LMXXRLODEMTNSH-PXSLILGDSA-N
• XLogP: 3.47
• 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	3.47
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-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311529) is (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCO[C@H](CO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(O)cc2C(F)(F)F)c1.

What is the InChIKey of (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is LMXXRLODEMTNSH-PXSLILGDSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c25-24(26,27)19-9-17(33)3-2-15(19)11-31-20-4-1-14(7-16(20)10-28-31)8-21-22(34)29-23(36-21)30-5-6-35-18(12-30)13-32/h1-4,7-10,18,32-33H,5-6,11-13H2/b21-8-/t18-/m0/s1.

What are the key properties of (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

(5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 518.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).