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

C25H24ClF3N4O3S — CID 58391472

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

(5Z)-2-[bis(2-methoxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 58391472) has the molecular formula C25H24ClF3N4O3S and a molecular weight of 553.01 g/mol. Its IUPAC name is (5Z)-2-[bis(2-methoxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-2-[bis(2-methoxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 58391472
• Molecular Formula: C25H24ClF3N4O3S
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.12
• IUPAC Name: (5Z)-2-[bis(2-methoxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: COCCN(CCOC)C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
• InChI: InChI=1S/C25H24ClF3N4O3S/c1-35-9-7-32(8-10-36-2)24-31-23(34)22(37-24)12-16-3-6-21-18(11-16)14-30-33(21)15-17-4-5-19(26)13-20(17)25(27,28)29/h3-6,11-14H,7-10,15H2,1-2H3/b22-12-
• InChIKey: LOHJAPMRKDUQCJ-UUYOSTAYSA-N
• XLogP: 5.32
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	5.32
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)-2-[bis(2-methoxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-2-[bis(2-methoxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 58391472) is (5Z)-2-[bis(2-methoxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

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

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

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

The InChIKey is LOHJAPMRKDUQCJ-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O3S/c1-35-9-7-32(8-10-36-2)24-31-23(34)22(37-24)12-16-3-6-21-18(11-16)14-30-33(21)15-17-4-5-19(26)13-20(17)25(27,28)29/h3-6,11-14H,7-10,15H2,1-2H3/b22-12-.

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

(5Z)-2-[bis(2-methoxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 553.01 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[bis(2-methoxyethyl)amino]-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 58391472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).