2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide

C24H21N3O2S2 — CID 18912331

About 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide

2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide (PubChem CID 18912331) has the molecular formula C24H21N3O2S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
• PubChem CID: 18912331
• Molecular Formula: C24H21N3O2S2
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.11
• IUPAC Name: 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
• SMILES: CC(=O)Nc1cccc(SC(C(=O)Nc2nc3ccc(C)cc3s2)c2ccccc2)c1
• InChI: InChI=1S/C24H21N3O2S2/c1-15-11-12-20-21(13-15)31-24(26-20)27-23(29)22(17-7-4-3-5-8-17)30-19-10-6-9-18(14-19)25-16(2)28/h3-14,22H,1-2H3,(H,25,28)(H,26,27,29)
• InChIKey: MTZLGDYRPNESGM-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide?

The IUPAC name of 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide (CID 18912331) is 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide.

What is the SMILES notation for 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide?

The canonical SMILES for 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide is CC(=O)Nc1cccc(SC(C(=O)Nc2nc3ccc(C)cc3s2)c2ccccc2)c1.

What is the InChIKey of 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide?

The InChIKey is MTZLGDYRPNESGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O2S2/c1-15-11-12-20-21(13-15)31-24(26-20)27-23(29)22(17-7-4-3-5-8-17)30-19-10-6-9-18(14-19)25-16(2)28/h3-14,22H,1-2H3,(H,25,28)(H,26,27,29).

What are the key properties of 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide?

2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide has a molecular weight of 447.59 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 18912331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).