2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide

C22H26ClN3O3S2 — CID 41026555

About 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide (PubChem CID 41026555) has the molecular formula C22H26ClN3O3S2 and a molecular weight of 480.06 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
• PubChem CID: 41026555
• Molecular Formula: C22H26ClN3O3S2
• Molecular Weight: 480.06 g/mol
• Exact Mass: 479.11
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
• SMILES: COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CSc3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C22H26ClN3O3S2/c1-25(2)12-5-13-26(19(27)14-30-16-8-6-15(23)7-9-16)22-24-20-17(28-3)10-11-18(29-4)21(20)31-22/h6-11H,5,12-14H2,1-4H3
• InChIKey: CCIUSKXYCXNNGI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.06
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide (CID 41026555) is 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide.

What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)CSc3ccc(Cl)cc3)nc12.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?

The InChIKey is CCIUSKXYCXNNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3S2/c1-25(2)12-5-13-26(19(27)14-30-16-8-6-15(23)7-9-16)22-24-20-17(28-3)10-11-18(29-4)21(20)31-22/h6-11H,5,12-14H2,1-4H3.

What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide?

2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide has a molecular weight of 480.06 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide is sourced from PubChem (CID 41026555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).