N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide

C20H15BrN4O2S2 — CID 55513472

About N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide (PubChem CID 55513472) has the molecular formula C20H15BrN4O2S2 and a molecular weight of 487.40 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide
• PubChem CID: 55513472
• Molecular Formula: C20H15BrN4O2S2
• Molecular Weight: 487.40 g/mol
• Exact Mass: 485.98
• IUPAC Name: N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide
• SMILES: CC(=O)Nc1ccc2nc(NC(=O)Cc3csc(-c4cccc(Br)c4)n3)sc2c1
• InChI: InChI=1S/C20H15BrN4O2S2/c1-11(26)22-14-5-6-16-17(8-14)29-20(24-16)25-18(27)9-15-10-28-19(23-15)12-3-2-4-13(21)7-12/h2-8,10H,9H2,1H3,(H,22,26)(H,24,25,27)
• InChIKey: NDSNWLBXOVPULQ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.40
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide (CID 55513472) is N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide is CC(=O)Nc1ccc2nc(NC(=O)Cc3csc(-c4cccc(Br)c4)n3)sc2c1.

What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide?

The InChIKey is NDSNWLBXOVPULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2S2/c1-11(26)22-14-5-6-16-17(8-14)29-20(24-16)25-18(27)9-15-10-28-19(23-15)12-3-2-4-13(21)7-12/h2-8,10H,9H2,1H3,(H,22,26)(H,24,25,27).

What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide?

N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide has a molecular weight of 487.40 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 55513472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).