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

C23H20ClF3N4O3S2 — CID 67240519

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,3-thiazol-4-one (PubChem CID 67240519) has the molecular formula C23H20ClF3N4O3S2 and a molecular weight of 557.02 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,3-thiazol-4-one
• PubChem CID: 67240519
• Molecular Formula: C23H20ClF3N4O3S2
• Molecular Weight: 557.02 g/mol
• Exact Mass: 556.06
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCS(O)(O)CC2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1
• InChI: InChI=1S/C23H20ClF3N4O3S2/c24-17-3-2-15(18(11-17)23(25,26)27)13-31-19-4-1-14(9-16(19)12-28-31)10-20-21(32)29-22(35-20)30-5-7-36(33,34)8-6-30/h1-4,9-12,33-34H,5-8,13H2
• InChIKey: ACKSOUIKYYNSOI-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 90.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.02
LogP ≤ 5	5.79
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 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,3-thiazol-4-one (CID 67240519) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,3-thiazol-4-one.

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

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,3-thiazol-4-one is O=C1N=C(N2CCS(O)(O)CC2)SC1=Cc1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1.

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

The InChIKey is ACKSOUIKYYNSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3S2/c24-17-3-2-15(18(11-17)23(25,26)27)13-31-19-4-1-14(9-16(19)12-28-31)10-20-21(32)29-22(35-20)30-5-7-36(33,34)8-6-30/h1-4,9-12,33-34H,5-8,13H2.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,3-thiazol-4-one has a molecular weight of 557.02 g/mol, XLogP of 5.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(1,1-dihydroxy-1,4-thiazinan-4-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 67240519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).