N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide

C27H21BrN4OS2 — CID 2338414

About N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide

N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide (PubChem CID 2338414) has the molecular formula C27H21BrN4OS2 and a molecular weight of 561.53 g/mol. Its IUPAC name is N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
• PubChem CID: 2338414
• Molecular Formula: C27H21BrN4OS2
• Molecular Weight: 561.53 g/mol
• Exact Mass: 560.03
• IUPAC Name: N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
• SMILES: O=C(CSc1ncc(-c2ccccc2)[nH]1)N(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)cs1
• InChI: InChI=1S/C27H21BrN4OS2/c28-22-13-11-21(12-14-22)24-17-35-27(31-24)32(16-19-7-3-1-4-8-19)25(33)18-34-26-29-15-23(30-26)20-9-5-2-6-10-20/h1-15,17H,16,18H2,(H,29,30)
• InChIKey: JSGHTGOHFPHXSS-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.53
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide?

The IUPAC name of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide (CID 2338414) is N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide is O=C(CSc1ncc(-c2ccccc2)[nH]1)N(Cc1ccccc1)c1nc(-c2ccc(Br)cc2)cs1.

What is the InChIKey of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide?

The InChIKey is JSGHTGOHFPHXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN4OS2/c28-22-13-11-21(12-14-22)24-17-35-27(31-24)32(16-19-7-3-1-4-8-19)25(33)18-34-26-29-15-23(30-26)20-9-5-2-6-10-20/h1-15,17H,16,18H2,(H,29,30).

What are the key properties of N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide?

N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide has a molecular weight of 561.53 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2338414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).