ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate

C29H31Cl2N3O3S — CID 58007024

About ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate

ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate (PubChem CID 58007024) has the molecular formula C29H31Cl2N3O3S and a molecular weight of 572.56 g/mol. Its IUPAC name is ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate
• PubChem CID: 58007024
• Molecular Formula: C29H31Cl2N3O3S
• Molecular Weight: 572.56 g/mol
• Exact Mass: 571.15
• IUPAC Name: ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1CC[C@@H](CC)N1C(=O)C1=C(C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C29H31Cl2N3O3S/c1-5-22-15-16-23(27(36)37-6-2)34(22)26(35)24-17(3)33-25(18-7-11-20(30)12-8-18)29(4,32-28(33)38-24)19-9-13-21(31)14-10-19/h7-14,22-23,25H,5-6,15-16H2,1-4H3/t22-,23+,25-,29+/m1/s1
• InChIKey: MXERZOZVLMXELQ-BGLPIVGWSA-N
• XLogP: 6.93
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.56
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate (CID 58007024) is ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CC[C@@H](CC)N1C(=O)C1=C(C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1.

What is the InChIKey of ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate?

The InChIKey is MXERZOZVLMXELQ-BGLPIVGWSA-N. The full InChI is InChI=1S/C29H31Cl2N3O3S/c1-5-22-15-16-23(27(36)37-6-2)34(22)26(35)24-17(3)33-25(18-7-11-20(30)12-8-18)29(4,32-28(33)38-24)19-9-13-21(31)14-10-19/h7-14,22-23,25H,5-6,15-16H2,1-4H3/t22-,23+,25-,29+/m1/s1.

What are the key properties of ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate?

ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate has a molecular weight of 572.56 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58007024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).