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

C28H29Cl2FN4O3S — CID 87252753

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

[(2S,3R)-3-ethylpyrrolidine-2-carbonyl] (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 87252753) has the molecular formula C28H29Cl2FN4O3S and a molecular weight of 591.54 g/mol. Its IUPAC name is [(2S,3R)-3-ethylpyrrolidine-2-carbonyl] (5R,6S)-5-(4-chloro-3-fluorophenyl)-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: [(2S,3R)-3-ethylpyrrolidine-2-carbonyl] (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
• PubChem CID: 87252753
• Molecular Formula: C28H29Cl2FN4O3S
• Molecular Weight: 591.54 g/mol
• Exact Mass: 590.13
• IUPAC Name: [(2S,3R)-3-ethylpyrrolidine-2-carbonyl] (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
• SMILES: CC[C@@H]1CCN[C@@H]1C(=O)OC(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)c(F)c2)S1
• InChI: InChI=1S/C28H29Cl2FN4O3S/c1-5-15-10-11-32-21(15)25(36)38-26(37)23-22(14(2)3)35-24(16-6-8-18(29)19(31)12-16)28(4,34-27(35)39-23)17-7-9-20(30)33-13-17/h6-9,12-15,21,24,32H,5,10-11H2,1-4H3/t15-,21+,24-,28+/m1/s1
• InChIKey: STYXNIRXWJCQLP-LSCCNYSCSA-N
• XLogP: 6.23
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.54
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-ethylpyrrolidine-2-carbonyl] (5R,6S)-5-(4-chloro-3-fluorophenyl)-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 [(2S,3R)-3-ethylpyrrolidine-2-carbonyl] (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 87252753) is [(2S,3R)-3-ethylpyrrolidine-2-carbonyl] (5R,6S)-5-(4-chloro-3-fluorophenyl)-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 [(2S,3R)-3-ethylpyrrolidine-2-carbonyl] (5R,6S)-5-(4-chloro-3-fluorophenyl)-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 [(2S,3R)-3-ethylpyrrolidine-2-carbonyl] (5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate is CC[C@@H]1CCN[C@@H]1C(=O)OC(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)c(F)c2)S1.

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

The InChIKey is STYXNIRXWJCQLP-LSCCNYSCSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O3S/c1-5-15-10-11-32-21(15)25(36)38-26(37)23-22(14(2)3)35-24(16-6-8-18(29)19(31)12-16)28(4,34-27(35)39-23)17-7-9-20(30)33-13-17/h6-9,12-15,21,24,32H,5,10-11H2,1-4H3/t15-,21+,24-,28+/m1/s1.

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

[(2S,3R)-3-ethylpyrrolidine-2-carbonyl] (5R,6S)-5-(4-chloro-3-fluorophenyl)-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 591.54 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-ethylpyrrolidine-2-carbonyl] (5R,6S)-5-(4-chloro-3-fluorophenyl)-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 87252753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).