ethyl (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

C23H22Cl2FN3O2S — CID 58007160

IUPACethyl (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
SMILESCCOC(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)c(F)c2)S1
InChIInChI=1S/C23H22Cl2FN3O2S/c1-5-31-21(30)19-18(12(2)3)29-20(13-6-8-15(24)16(26)10-13)23(4,28-22(29)32-19)14-7-9-17(25)27-11-14/h6-12,20H,5H2,1-4H3/t20-,23+/m1/s1
InChIKeyOVSPAOMUHHKKRI-OFNKIYASSA-N
MW494.42 g/mol
LogP6.33
Rot. Bonds5

About ethyl (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

ethyl (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 58007160) has the molecular formula C23H22Cl2FN3O2S and a molecular weight of 494.42 g/mol. Its IUPAC name is ethyl (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 Nameethyl (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 CID58007160
Molecular FormulaC23H22Cl2FN3O2S
Molecular Weight494.42 g/mol
Exact Mass493.08
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)nc3)[C@H]2c2ccc(Cl)c(F)c2)S1
InChIInChI=1S/C23H22Cl2FN3O2S/c1-5-31-21(30)19-18(12(2)3)29-20(13-6-8-15(24)16(26)10-13)23(4,28-22(29)32-19)14-7-9-17(25)27-11-14/h6-12,20H,5H2,1-4H3/t20-,23+/m1/s1
InChIKeyOVSPAOMUHHKKRI-OFNKIYASSA-N
XLogP6.33
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.42
LogP ≤ 56.33
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-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (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 ethyl (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 58007160) is ethyl (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 ethyl (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 ethyl (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 CCOC(=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 ethyl (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 OVSPAOMUHHKKRI-OFNKIYASSA-N. The full InChI is InChI=1S/C23H22Cl2FN3O2S/c1-5-31-21(30)19-18(12(2)3)29-20(13-6-8-15(24)16(26)10-13)23(4,28-22(29)32-19)14-7-9-17(25)27-11-14/h6-12,20H,5H2,1-4H3/t20-,23+/m1/s1.
What are the key properties of ethyl (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?
ethyl (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 494.42 g/mol, XLogP of 6.33, 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-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 58007160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).