ethyl (5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate

C24H25Cl2N3O2S — CID 87252809

About ethyl (5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate

ethyl (5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 87252809) has the molecular formula C24H25Cl2N3O2S and a molecular weight of 490.46 g/mol. Its IUPAC name is ethyl (5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
• PubChem CID: 87252809
• Molecular Formula: C24H25Cl2N3O2S
• Molecular Weight: 490.46 g/mol
• Exact Mass: 489.10
• IUPAC Name: ethyl (5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-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(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)cc2C)S1
• InChI: InChI=1S/C24H25Cl2N3O2S/c1-6-31-22(30)20-19(13(2)3)29-21(17-9-8-16(25)11-14(17)4)24(5,28-23(29)32-20)15-7-10-18(26)27-12-15/h7-13,21H,6H2,1-5H3/t21-,24+/m1/s1
• InChIKey: HKDUNAIWAKFOAT-QPPBQGQZSA-N
• XLogP: 6.50
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 87252809) is ethyl (5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate.

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

The canonical SMILES for ethyl (5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-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(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)cc2C)S1.

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

The InChIKey is HKDUNAIWAKFOAT-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2S/c1-6-31-22(30)20-19(13(2)3)29-21(17-9-8-16(25)11-14(17)4)24(5,28-23(29)32-20)15-7-10-18(26)27-12-15/h7-13,21H,6H2,1-5H3/t21-,24+/m1/s1.

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

ethyl (5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate has a molecular weight of 490.46 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S)-5-(4-chloro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 87252809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).