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

C28H29ClF3N5O2S — CID 58391515

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-1,3-thiazol-4-one (PubChem CID 58391515) has the molecular formula C28H29ClF3N5O2S and a molecular weight of 592.09 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-1,3-thiazol-4-one
• PubChem CID: 58391515
• Molecular Formula: C28H29ClF3N5O2S
• Molecular Weight: 592.09 g/mol
• Exact Mass: 591.17
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-1,3-thiazol-4-one
• SMILES: COCCN1CCC(N(C)C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CC1
• InChI: InChI=1S/C28H29ClF3N5O2S/c1-35(22-7-9-36(10-8-22)11-12-39-2)27-34-26(38)25(40-27)14-18-3-6-24-20(13-18)16-33-37(24)17-19-4-5-21(29)15-23(19)28(30,31)32/h3-6,13-16,22H,7-12,17H2,1-2H3/b25-14-
• InChIKey: YGBWFIUCVQASFM-QFEZKATASA-N
• XLogP: 5.77
• TPSA: 62.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.09
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
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-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-1,3-thiazol-4-one (CID 58391515) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-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-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-1,3-thiazol-4-one is COCCN1CCC(N(C)C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)CC1.

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

The InChIKey is YGBWFIUCVQASFM-QFEZKATASA-N. The full InChI is InChI=1S/C28H29ClF3N5O2S/c1-35(22-7-9-36(10-8-22)11-12-39-2)27-34-26(38)25(40-27)14-18-3-6-24-20(13-18)16-33-37(24)17-19-4-5-21(29)15-23(19)28(30,31)32/h3-6,13-16,22H,7-12,17H2,1-2H3/b25-14-.

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-1,3-thiazol-4-one has a molecular weight of 592.09 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-[[1-(2-methoxyethyl)piperidin-4-yl]-methylamino]-1,3-thiazol-4-one is sourced from PubChem (CID 58391515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).