2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide

C18H21N3O2S3 — CID 3731022

About 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide

2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide (PubChem CID 3731022) has the molecular formula C18H21N3O2S3 and a molecular weight of 407.59 g/mol. Its IUPAC name is 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
• PubChem CID: 3731022
• Molecular Formula: C18H21N3O2S3
• Molecular Weight: 407.59 g/mol
• Exact Mass: 407.08
• IUPAC Name: 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide
• SMILES: Cc1cc(CC(=O)Nc2ccc3nc(SCCSC(C)C)sc3c2)on1
• InChI: InChI=1S/C18H21N3O2S3/c1-11(2)24-6-7-25-18-20-15-5-4-13(9-16(15)26-18)19-17(22)10-14-8-12(3)21-23-14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,22)
• InChIKey: ADYCRWLLZSQSAT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?

The IUPAC name of 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide (CID 3731022) is 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide.

What is the SMILES notation for 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?

The canonical SMILES for 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide is Cc1cc(CC(=O)Nc2ccc3nc(SCCSC(C)C)sc3c2)on1.

What is the InChIKey of 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?

The InChIKey is ADYCRWLLZSQSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S3/c1-11(2)24-6-7-25-18-20-15-5-4-13(9-16(15)26-18)19-17(22)10-14-8-12(3)21-23-14/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,19,22).

What are the key properties of 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide?

2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 407.59 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-1,2-oxazol-5-yl)-N-[2-(2-propan-2-ylsulfanylethylsulfanyl)-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 3731022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).