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

C27H27Cl2FN4O3S — CID 87252677

IUPAC[(2S,3R)-3-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCC(C)C1=C(C(=O)OC(=O)[C@H]2NCC[C@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(F)c(Cl)c3)N21
InChIInChI=1S/C27H27Cl2FN4O3S/c1-13(2)21-22(25(36)37-24(35)20-14(3)9-10-31-20)38-26-33-27(4,16-6-8-19(29)32-12-16)23(34(21)26)15-5-7-18(30)17(28)11-15/h5-8,11-14,20,23,31H,9-10H2,1-4H3/t14-,20+,23-,27+/m1/s1
InChIKeyFUETVFJHOMVGAT-AJPXFONCSA-N
MW577.51 g/mol
LogP5.84
Rot. Bonds5

About [(2S,3R)-3-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-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-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate (PubChem CID 87252677) has the molecular formula C27H27Cl2FN4O3S and a molecular weight of 577.51 g/mol. Its IUPAC name is [(2S,3R)-3-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-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-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID87252677
Molecular FormulaC27H27Cl2FN4O3S
Molecular Weight577.51 g/mol
Exact Mass576.12
IUPAC Name[(2S,3R)-3-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCC(C)C1=C(C(=O)OC(=O)[C@H]2NCC[C@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(F)c(Cl)c3)N21
InChIInChI=1S/C27H27Cl2FN4O3S/c1-13(2)21-22(25(36)37-24(35)20-14(3)9-10-31-20)38-26-33-27(4,16-6-8-19(29)32-12-16)23(34(21)26)15-5-7-18(30)17(28)11-15/h5-8,11-14,20,23,31H,9-10H2,1-4H3/t14-,20+,23-,27+/m1/s1
InChIKeyFUETVFJHOMVGAT-AJPXFONCSA-N
XLogP5.84
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-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-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 87252677) is [(2S,3R)-3-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-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-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-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-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-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)C1=C(C(=O)OC(=O)[C@H]2NCC[C@H]2C)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(F)c(Cl)c3)N21.
What is the InChIKey of [(2S,3R)-3-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-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 FUETVFJHOMVGAT-AJPXFONCSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O3S/c1-13(2)21-22(25(36)37-24(35)20-14(3)9-10-31-20)38-26-33-27(4,16-6-8-19(29)32-12-16)23(34(21)26)15-5-7-18(30)17(28)11-15/h5-8,11-14,20,23,31H,9-10H2,1-4H3/t14-,20+,23-,27+/m1/s1.
What are the key properties of [(2S,3R)-3-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-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-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-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 577.51 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-methylpyrrolidine-2-carbonyl] (5R,6S)-5-(3-chloro-4-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 87252677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).