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

C23H20F3N5O3S — CID 58311578

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

(5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58311578) has the molecular formula C23H20F3N5O3S and a molecular weight of 503.51 g/mol. Its IUPAC name is (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 58311578
• Molecular Formula: C23H20F3N5O3S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.12
• IUPAC Name: (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCO[C@H](CO)C2)S/C1=C\c1ccc2c(cnn2Cc2ncccc2C(F)(F)F)c1
• InChI: InChI=1S/C23H20F3N5O3S/c24-23(25,26)17-2-1-5-27-18(17)12-31-19-4-3-14(8-15(19)10-28-31)9-20-21(33)29-22(35-20)30-6-7-34-16(11-30)13-32/h1-5,8-10,16,32H,6-7,11-13H2/b20-9-/t16-/m0/s1
• InChIKey: AGGQMSRYVLYSAP-DMOKECBHSA-N
• XLogP: 3.16
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	3.16
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 (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58311578) is (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[3-(trifluoromethyl)-2-pyridinyl]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-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCO[C@H](CO)C2)S/C1=C\c1ccc2c(cnn2Cc2ncccc2C(F)(F)F)c1.

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

The InChIKey is AGGQMSRYVLYSAP-DMOKECBHSA-N. The full InChI is InChI=1S/C23H20F3N5O3S/c24-23(25,26)17-2-1-5-27-18(17)12-31-19-4-3-14(8-15(19)10-28-31)9-20-21(33)29-22(35-20)30-6-7-34-16(11-30)13-32/h1-5,8-10,16,32H,6-7,11-13H2/b20-9-/t16-/m0/s1.

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

(5Z)-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 503.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 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-[[3-(trifluoromethyl)-2-pyridinyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58311578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).