[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C27H29Cl2N3O2S — CID 44608669

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

[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 44608669) has the molecular formula C27H29Cl2N3O2S and a molecular weight of 530.52 g/mol. Its IUPAC name is [(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 44608669
• Molecular Formula: C27H29Cl2N3O2S
• Molecular Weight: 530.52 g/mol
• Exact Mass: 529.14
• IUPAC Name: [(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
• SMILES: CC(C)C1=C(C(=O)N2CCC[C@H]2CO)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
• InChI: InChI=1S/C27H29Cl2N3O2S/c1-16(2)22-23(25(34)31-14-4-5-21(31)15-33)35-26-30-27(3,18-8-12-20(29)13-9-18)24(32(22)26)17-6-10-19(28)11-7-17/h6-13,16,21,24,33H,4-5,14-15H2,1-3H3/t21-,24+,27-/m0/s1
• InChIKey: HTAZQQRYCUDDIU-WBWMCNGVSA-N
• XLogP: 6.22
• TPSA: 56.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.52
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 44608669) is [(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

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

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

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

The InChIKey is HTAZQQRYCUDDIU-WBWMCNGVSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2S/c1-16(2)22-23(25(34)31-14-4-5-21(31)15-33)35-26-30-27(3,18-8-12-20(29)13-9-18)24(32(22)26)17-6-10-19(28)11-7-17/h6-13,16,21,24,33H,4-5,14-15H2,1-3H3/t21-,24+,27-/m0/s1.

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

[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 530.52 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 44608669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).