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

C25H24ClF3N4O2S — CID 58391457

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[2-hydroxypentyl(methyl)amino]-1,3-thiazol-4-one (PubChem CID 58391457) has the molecular formula C25H24ClF3N4O2S and a molecular weight of 537.01 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[2-hydroxypentyl(methyl)amino]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[2-hydroxypentyl(methyl)amino]-1,3-thiazol-4-one
• PubChem CID: 58391457
• Molecular Formula: C25H24ClF3N4O2S
• Molecular Weight: 537.01 g/mol
• Exact Mass: 536.13
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[2-hydroxypentyl(methyl)amino]-1,3-thiazol-4-one
• SMILES: CCCC(O)CN(C)C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
• InChI: InChI=1S/C25H24ClF3N4O2S/c1-3-4-19(34)14-32(2)24-31-23(35)22(36-24)10-15-5-8-21-17(9-15)12-30-33(21)13-16-6-7-18(26)11-20(16)25(27,28)29/h5-12,19,34H,3-4,13-14H2,1-2H3/b22-10-
• InChIKey: WXEFNHNHFDNNCT-YVNNLAQVSA-N
• XLogP: 5.82
• TPSA: 70.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.01
LogP ≤ 5	5.82
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-[2-hydroxypentyl(methyl)amino]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[2-hydroxypentyl(methyl)amino]-1,3-thiazol-4-one (CID 58391457) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[2-hydroxypentyl(methyl)amino]-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-[2-hydroxypentyl(methyl)amino]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[2-hydroxypentyl(methyl)amino]-1,3-thiazol-4-one is CCCC(O)CN(C)C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1.

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

The InChIKey is WXEFNHNHFDNNCT-YVNNLAQVSA-N. The full InChI is InChI=1S/C25H24ClF3N4O2S/c1-3-4-19(34)14-32(2)24-31-23(35)22(36-24)10-15-5-8-21-17(9-15)12-30-33(21)13-16-6-7-18(26)11-20(16)25(27,28)29/h5-12,19,34H,3-4,13-14H2,1-2H3/b22-10-.

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[2-hydroxypentyl(methyl)amino]-1,3-thiazol-4-one has a molecular weight of 537.01 g/mol, XLogP of 5.82, 7 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-[2-hydroxypentyl(methyl)amino]-1,3-thiazol-4-one is sourced from PubChem (CID 58391457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).