2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide

C28H30Cl2N4O2S — CID 58007117

About 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide

2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide (PubChem CID 58007117) has the molecular formula C28H30Cl2N4O2S and a molecular weight of 557.55 g/mol. Its IUPAC name is 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide
• PubChem CID: 58007117
• Molecular Formula: C28H30Cl2N4O2S
• Molecular Weight: 557.55 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide
• SMILES: CC(C)C1=C(C(=O)N2CCC[C@H]2CC(N)=O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
• InChI: InChI=1S/C28H30Cl2N4O2S/c1-16(2)23-24(26(36)33-14-4-5-21(33)15-22(31)35)37-27-32-28(3,18-8-12-20(30)13-9-18)25(34(23)27)17-6-10-19(29)11-7-17/h6-13,16,21,25H,4-5,14-15H2,1-3H3,(H2,31,35)/t21-,25+,28-/m0/s1
• InChIKey: KTWWQIJLQCBRRL-MCPPRULHSA-N
• XLogP: 6.10
• TPSA: 79.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide?

The IUPAC name of 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide (CID 58007117) is 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide.

What is the SMILES notation for 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide?

The canonical SMILES for 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide is CC(C)C1=C(C(=O)N2CCC[C@H]2CC(N)=O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.

What is the InChIKey of 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide?

The InChIKey is KTWWQIJLQCBRRL-MCPPRULHSA-N. The full InChI is InChI=1S/C28H30Cl2N4O2S/c1-16(2)23-24(26(36)33-14-4-5-21(33)15-22(31)35)37-27-32-28(3,18-8-12-20(30)13-9-18)25(34(23)27)17-6-10-19(29)11-7-17/h6-13,16,21,25H,4-5,14-15H2,1-3H3,(H2,31,35)/t21-,25+,28-/m0/s1.

What are the key properties of 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide?

2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide has a molecular weight of 557.55 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 58007117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).