2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide

C20H21ClN2O3S — CID 46742320

About 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 46742320) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 46742320
• Molecular Formula: C20H21ClN2O3S
• Molecular Weight: 404.92 g/mol
• Exact Mass: 404.10
• IUPAC Name: 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCC(C)c1ccc(OCC(=O)Nc2nc3cc(Cl)c(OC)cc3s2)cc1
• InChI: InChI=1S/C20H21ClN2O3S/c1-4-12(2)13-5-7-14(8-6-13)26-11-19(24)23-20-22-16-9-15(21)17(25-3)10-18(16)27-20/h5-10,12H,4,11H2,1-3H3,(H,22,23,24)
• InChIKey: SGZALUVJTMPMHZ-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.92
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 46742320) is 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide is CCC(C)c1ccc(OCC(=O)Nc2nc3cc(Cl)c(OC)cc3s2)cc1.

What is the InChIKey of 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is SGZALUVJTMPMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-4-12(2)13-5-7-14(8-6-13)26-11-19(24)23-20-22-16-9-15(21)17(25-3)10-18(16)27-20/h5-10,12H,4,11H2,1-3H3,(H,22,23,24).

What are the key properties of 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide?

2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 404.92 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butan-2-ylphenoxy)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 46742320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).