(2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid

C27H27Cl2FN4O3S — CID 87252674

About (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid

(2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 87252674) has the molecular formula C27H27Cl2FN4O3S and a molecular weight of 577.51 g/mol. Its IUPAC name is (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid
• PubChem CID: 87252674
• Molecular Formula: C27H27Cl2FN4O3S
• Molecular Weight: 577.51 g/mol
• Exact Mass: 576.12
• IUPAC Name: (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid
• SMILES: CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(F)c(Cl)c3)N21
• InChI: InChI=1S/C27H27Cl2FN4O3S/c1-13(2)21-22(24(35)33-14(3)5-9-19(33)25(36)37)38-26-32-27(4,16-7-10-20(29)31-12-16)23(34(21)26)15-6-8-18(30)17(28)11-15/h6-8,10-14,19,23H,5,9H2,1-4H3,(H,36,37)/t14-,19+,23-,27+/m1/s1
• InChIKey: DJUJUWCLRDDVQM-KIJGFNNCSA-N
• XLogP: 6.23
• TPSA: 86.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
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 (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid (CID 87252674) is (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid is CC(C)C1=C(C(=O)N2[C@H](C)CC[C@H]2C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)nc3)[C@@H](c3ccc(F)c(Cl)c3)N21.

What is the InChIKey of (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid?

The InChIKey is DJUJUWCLRDDVQM-KIJGFNNCSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O3S/c1-13(2)21-22(24(35)33-14(3)5-9-19(33)25(36)37)38-26-32-27(4,16-7-10-20(29)31-12-16)23(34(21)26)15-6-8-18(30)17(28)11-15/h6-8,10-14,19,23H,5,9H2,1-4H3,(H,36,37)/t14-,19+,23-,27+/m1/s1.

What are the key properties of (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid?

(2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid has a molecular weight of 577.51 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87252674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).