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

C25H21F6N5O2S — CID 71617841

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 71617841) has the molecular formula C25H21F6N5O2S and a molecular weight of 569.53 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 71617841
• Molecular Formula: C25H21F6N5O2S
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.13
• IUPAC Name: (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN[C@H](CO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C25H21F6N5O2S/c26-24(27,28)17-3-2-15(19(9-17)25(29,30)31)11-36-20-4-1-14(7-16(20)10-33-36)8-21-22(38)34-23(39-21)35-6-5-32-18(12-35)13-37/h1-4,7-10,18,32,37H,5-6,11-13H2/b21-8-/t18-/m0/s1
• InChIKey: NHXOSBGITQBBCV-PXSLILGDSA-N
• XLogP: 4.36
• TPSA: 82.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 71617841) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN[C@H](CO)C2)S/C1=C\c1ccc2c(cnn2Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1.

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

The InChIKey is NHXOSBGITQBBCV-PXSLILGDSA-N. The full InChI is InChI=1S/C25H21F6N5O2S/c26-24(27,28)17-3-2-15(19(9-17)25(29,30)31)11-36-20-4-1-14(7-16(20)10-33-36)8-21-22(38)34-23(39-21)35-6-5-32-18(12-35)13-37/h1-4,7-10,18,32,37H,5-6,11-13H2/b21-8-/t18-/m0/s1.

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 569.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 71617841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).