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

C26H25ClF3N5OS — CID 53355920

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-thiazol-4-one (PubChem CID 53355920) has the molecular formula C26H25ClF3N5OS and a molecular weight of 548.03 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-thiazol-4-one
• PubChem CID: 53355920
• Molecular Formula: C26H25ClF3N5OS
• Molecular Weight: 548.03 g/mol
• Exact Mass: 547.14
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-thiazol-4-one
• SMILES: CN(CCN1CCCC1)C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
• InChI: InChI=1S/C26H25ClF3N5OS/c1-33(10-11-34-8-2-3-9-34)25-32-24(36)23(37-25)13-17-4-7-22-19(12-17)15-31-35(22)16-18-5-6-20(27)14-21(18)26(28,29)30/h4-7,12-15H,2-3,8-11,16H2,1H3/b23-13-
• InChIKey: YJTSSLDCHXUCCX-QRVIBDJDSA-N
• XLogP: 5.75
• TPSA: 53.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.03
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
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-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-thiazol-4-one (CID 53355920) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(2-pyrrolidin-1-ylethyl)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-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-thiazol-4-one is CN(CCN1CCCC1)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-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-thiazol-4-one?

The InChIKey is YJTSSLDCHXUCCX-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H25ClF3N5OS/c1-33(10-11-34-8-2-3-9-34)25-32-24(36)23(37-25)13-17-4-7-22-19(12-17)15-31-35(22)16-18-5-6-20(27)14-21(18)26(28,29)30/h4-7,12-15H,2-3,8-11,16H2,1H3/b23-13-.

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-thiazol-4-one has a molecular weight of 548.03 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 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-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-thiazol-4-one is sourced from PubChem (CID 53355920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).