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

C27H27Cl2FN4O3S — CID 58007428

IUPAC(2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCC(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(Cl)c(F)c3)N21
InChIInChI=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)15-6-8-17(28)18(30)11-15/h6-8,10-14,19,23H,5,9H2,1-4H3,(H,36,37)/t14-,19+,23-,27+/m1/s1
InChIKeyXVSZEJUPGMSMFU-KIJGFNNCSA-N
MW577.51 g/mol
LogP6.23
Rot. Bonds5

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

(2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid (PubChem CID 58007428) has the molecular formula C27H27Cl2FN4O3S and a molecular weight of 577.51 g/mol. Its IUPAC name is (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid
PubChem CID58007428
Molecular FormulaC27H27Cl2FN4O3S
Molecular Weight577.51 g/mol
Exact Mass576.12
IUPAC Name(2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid
SMILESCC(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(Cl)c(F)c3)N21
InChIInChI=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)15-6-8-17(28)18(30)11-15/h6-8,10-14,19,23H,5,9H2,1-4H3,(H,36,37)/t14-,19+,23-,27+/m1/s1
InChIKeyXVSZEJUPGMSMFU-KIJGFNNCSA-N
XLogP6.23
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid (CID 58007428) is (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[(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-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(Cl)c(F)c3)N21.
What is the InChIKey of (2S,5R)-1-[(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-carbonyl]-5-methylpyrrolidine-2-carboxylic acid?
The InChIKey is XVSZEJUPGMSMFU-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)15-6-8-17(28)18(30)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-(4-chloro-3-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-(4-chloro-3-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-(4-chloro-3-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 58007428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).