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

C21H17BrCl2N2O2S — CID 68805391

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

(5R,6S)-3-(1-bromoethyl)-5,6-bis(4-chlorophenyl)-6-methyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (PubChem CID 68805391) has the molecular formula C21H17BrCl2N2O2S and a molecular weight of 512.26 g/mol. Its IUPAC name is (5R,6S)-3-(1-bromoethyl)-5,6-bis(4-chlorophenyl)-6-methyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S)-3-(1-bromoethyl)-5,6-bis(4-chlorophenyl)-6-methyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• PubChem CID: 68805391
• Molecular Formula: C21H17BrCl2N2O2S
• Molecular Weight: 512.26 g/mol
• Exact Mass: 509.96
• IUPAC Name: (5R,6S)-3-(1-bromoethyl)-5,6-bis(4-chlorophenyl)-6-methyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• SMILES: CC(Br)C1=C(C(=O)O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
• InChI: InChI=1S/C21H17BrCl2N2O2S/c1-11(22)16-17(19(27)28)29-20-25-21(2,13-5-9-15(24)10-6-13)18(26(16)20)12-3-7-14(23)8-4-12/h3-11,18H,1-2H3,(H,27,28)/t11?,18-,21+/m1/s1
• InChIKey: VHVCERGERBHNTK-YVMZCOFLSA-N
• XLogP: 6.45
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.26
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R,6S)-3-(1-bromoethyl)-5,6-bis(4-chlorophenyl)-6-methyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid (CID 68805391) is (5R,6S)-3-(1-bromoethyl)-5,6-bis(4-chlorophenyl)-6-methyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid.

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

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

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

The InChIKey is VHVCERGERBHNTK-YVMZCOFLSA-N. The full InChI is InChI=1S/C21H17BrCl2N2O2S/c1-11(22)16-17(19(27)28)29-20-25-21(2,13-5-9-15(24)10-6-13)18(26(16)20)12-3-7-14(23)8-4-12/h3-11,18H,1-2H3,(H,27,28)/t11?,18-,21+/m1/s1.

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

(5R,6S)-3-(1-bromoethyl)-5,6-bis(4-chlorophenyl)-6-methyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid has a molecular weight of 512.26 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-3-(1-bromoethyl)-5,6-bis(4-chlorophenyl)-6-methyl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid is sourced from PubChem (CID 68805391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).