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

C23H17ClF3N5O2S — CID 58311517

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 58311517) has the molecular formula C23H17ClF3N5O2S and a molecular weight of 519.94 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 58311517
• Molecular Formula: C23H17ClF3N5O2S
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.07
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one
• SMILES: O=C1CN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CCN1
• InChI: InChI=1S/C23H17ClF3N5O2S/c24-16-3-2-14(17(9-16)23(25,26)27)11-32-18-4-1-13(7-15(18)10-29-32)8-19-21(34)30-22(35-19)31-6-5-28-20(33)12-31/h1-4,7-10H,5-6,11-12H2,(H,28,33)/b19-8-
• InChIKey: QRJFHNLEOZBPDV-UWVJOHFNSA-N
• XLogP: 4.16
• TPSA: 79.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	4.16
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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one (CID 58311517) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one is O=C1CN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CCN1.

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

The InChIKey is QRJFHNLEOZBPDV-UWVJOHFNSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2S/c24-16-3-2-14(17(9-16)23(25,26)27)11-32-18-4-1-13(7-15(18)10-29-32)8-19-21(34)30-22(35-19)31-6-5-28-20(33)12-31/h1-4,7-10H,5-6,11-12H2,(H,28,33)/b19-8-.

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 519.94 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(3-oxopiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 58311517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).