ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate

C24H24ClF2N3O2S — CID 70234331

About ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate

ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 70234331) has the molecular formula C24H24ClF2N3O2S and a molecular weight of 491.99 g/mol. Its IUPAC name is ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
• PubChem CID: 70234331
• Molecular Formula: C24H24ClF2N3O2S
• Molecular Weight: 491.99 g/mol
• Exact Mass: 491.12
• IUPAC Name: ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
• SMILES: CCOC(=O)C1=C(C(C)C)N2C(=NC(C)(c3ccc(N)cc3F)C2c2ccc(Cl)c(F)c2)S1
• InChI: InChI=1S/C24H24ClF2N3O2S/c1-5-32-22(31)20-19(12(2)3)30-21(13-6-9-16(25)18(27)10-13)24(4,29-23(30)33-20)15-8-7-14(28)11-17(15)26/h6-12,21H,5,28H2,1-4H3
• InChIKey: XUQRFONJTHMJRG-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 67.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.99
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate?

The IUPAC name of ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 70234331) is ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate.

What is the SMILES notation for ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate?

The canonical SMILES for ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate is CCOC(=O)C1=C(C(C)C)N2C(=NC(C)(c3ccc(N)cc3F)C2c2ccc(Cl)c(F)c2)S1.

What is the InChIKey of ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate?

The InChIKey is XUQRFONJTHMJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N3O2S/c1-5-32-22(31)20-19(12(2)3)30-21(13-6-9-16(25)18(27)10-13)24(4,29-23(30)33-20)15-8-7-14(28)11-17(15)26/h6-12,21H,5,28H2,1-4H3.

What are the key properties of ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate?

ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 491.99 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(4-amino-2-fluorophenyl)-5-(4-chloro-3-fluorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 70234331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).