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

C28H26Cl2N4O3S — CID 58007044

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

(2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid (PubChem CID 58007044) has the molecular formula C28H26Cl2N4O3S and a molecular weight of 569.51 g/mol. Its IUPAC name is (2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid
• PubChem CID: 58007044
• Molecular Formula: C28H26Cl2N4O3S
• Molecular Weight: 569.51 g/mol
• Exact Mass: 568.11
• IUPAC Name: (2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid
• SMILES: CC(C)C1=C(C(=O)N2[C@H](C#N)CC[C@H]2C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
• InChI: InChI=1S/C28H26Cl2N4O3S/c1-15(2)22-23(25(35)33-20(14-31)12-13-21(33)26(36)37)38-27-32-28(3,17-6-10-19(30)11-7-17)24(34(22)27)16-4-8-18(29)9-5-16/h4-11,15,20-21,24H,12-13H2,1-3H3,(H,36,37)/t20-,21-,24+,28-/m0/s1
• InChIKey: GWFMHXAYCANQHY-LUTDDORASA-N
• XLogP: 6.20
• TPSA: 97.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid (CID 58007044) is (2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid is CC(C)C1=C(C(=O)N2[C@H](C#N)CC[C@H]2C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.

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

The InChIKey is GWFMHXAYCANQHY-LUTDDORASA-N. The full InChI is InChI=1S/C28H26Cl2N4O3S/c1-15(2)22-23(25(35)33-20(14-31)12-13-21(33)26(36)37)38-27-32-28(3,17-6-10-19(30)11-7-17)24(34(22)27)16-4-8-18(29)9-5-16/h4-11,15,20-21,24H,12-13H2,1-3H3,(H,36,37)/t20-,21-,24+,28-/m0/s1.

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

(2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid has a molecular weight of 569.51 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58007044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).