2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C17H12ClN3O2S2 — CID 4669655

About 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 4669655) has the molecular formula C17H12ClN3O2S2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 4669655
• Molecular Formula: C17H12ClN3O2S2
• Molecular Weight: 389.89 g/mol
• Exact Mass: 389.01
• IUPAC Name: 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: Cc1ccc2nc(NC(=O)CSc3nc4cc(Cl)ccc4o3)sc2c1
• InChI: InChI=1S/C17H12ClN3O2S2/c1-9-2-4-11-14(6-9)25-16(19-11)21-15(22)8-24-17-20-12-7-10(18)3-5-13(12)23-17/h2-7H,8H2,1H3,(H,19,21,22)
• InChIKey: DORVPGFNRSNKHO-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.89
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 4669655) is 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1ccc2nc(NC(=O)CSc3nc4cc(Cl)ccc4o3)sc2c1.

What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is DORVPGFNRSNKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S2/c1-9-2-4-11-14(6-9)25-16(19-11)21-15(22)8-24-17-20-12-7-10(18)3-5-13(12)23-17/h2-7H,8H2,1H3,(H,19,21,22).

What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 389.89 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 4669655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).