2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide

C21H19BrN4O3S2 — CID 16898741

About 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide

2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide (PubChem CID 16898741) has the molecular formula C21H19BrN4O3S2 and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide
• PubChem CID: 16898741
• Molecular Formula: C21H19BrN4O3S2
• Molecular Weight: 519.45 g/mol
• Exact Mass: 518.01
• IUPAC Name: 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide
• SMILES: CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)cc1
• InChI: InChI=1S/C21H19BrN4O3S2/c1-13(27)23-15-6-8-17(9-7-15)25-20(29)12-31-21-26-18(11-30-21)10-19(28)24-16-4-2-14(22)3-5-16/h2-9,11H,10,12H2,1H3,(H,23,27)(H,24,28)(H,25,29)
• InChIKey: YDXGSXQGGMYFKE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide?

The IUPAC name of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide (CID 16898741) is 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide.

What is the SMILES notation for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide?

The canonical SMILES for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nc(CC(=O)Nc3ccc(Br)cc3)cs2)cc1.

What is the InChIKey of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide?

The InChIKey is YDXGSXQGGMYFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3S2/c1-13(27)23-15-6-8-17(9-7-15)25-20(29)12-31-21-26-18(11-30-21)10-19(28)24-16-4-2-14(22)3-5-16/h2-9,11H,10,12H2,1H3,(H,23,27)(H,24,28)(H,25,29).

What are the key properties of 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide?

2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 519.45 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 16898741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).