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

C24H24Cl2FN3O2S — CID 87252872

IUPACethyl (5R,6S)-5-(4-chloro-5-fluoro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2cc(F)c(Cl)cc2C)S1
InChIInChI=1S/C24H24Cl2FN3O2S/c1-6-32-22(31)20-19(12(2)3)30-21(15-10-17(27)16(25)9-13(15)4)24(5,29-23(30)33-20)14-7-8-18(26)28-11-14/h7-12,21H,6H2,1-5H3/t21-,24+/m1/s1
InChIKeyIHDVLAIKIASZMN-QPPBQGQZSA-N
MW508.45 g/mol
LogP6.64
Rot. Bonds5

About ethyl (5R,6S)-5-(4-chloro-5-fluoro-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-5-fluoro-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 87252872) has the molecular formula C24H24Cl2FN3O2S and a molecular weight of 508.45 g/mol. Its IUPAC name is ethyl (5R,6S)-5-(4-chloro-5-fluoro-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 Nameethyl (5R,6S)-5-(4-chloro-5-fluoro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
PubChem CID87252872
Molecular FormulaC24H24Cl2FN3O2S
Molecular Weight508.45 g/mol
Exact Mass507.10
IUPAC Nameethyl (5R,6S)-5-(4-chloro-5-fluoro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate
SMILESCCOC(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2cc(F)c(Cl)cc2C)S1
InChIInChI=1S/C24H24Cl2FN3O2S/c1-6-32-22(31)20-19(12(2)3)30-21(15-10-17(27)16(25)9-13(15)4)24(5,29-23(30)33-20)14-7-8-18(26)28-11-14/h7-12,21H,6H2,1-5H3/t21-,24+/m1/s1
InChIKeyIHDVLAIKIASZMN-QPPBQGQZSA-N
XLogP6.64
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.45
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5R,6S)-5-(4-chloro-5-fluoro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate 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 ethyl (5R,6S)-5-(4-chloro-5-fluoro-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-5-fluoro-2-methylphenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate (CID 87252872) is ethyl (5R,6S)-5-(4-chloro-5-fluoro-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-5-fluoro-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-5-fluoro-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]2c2cc(F)c(Cl)cc2C)S1.
What is the InChIKey of ethyl (5R,6S)-5-(4-chloro-5-fluoro-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 IHDVLAIKIASZMN-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H24Cl2FN3O2S/c1-6-32-22(31)20-19(12(2)3)30-21(15-10-17(27)16(25)9-13(15)4)24(5,29-23(30)33-20)14-7-8-18(26)28-11-14/h7-12,21H,6H2,1-5H3/t21-,24+/m1/s1.
What are the key properties of ethyl (5R,6S)-5-(4-chloro-5-fluoro-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-5-fluoro-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 508.45 g/mol, XLogP of 6.64, 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-5-fluoro-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 87252872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).