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

C23H28ClN3O3S2 — CID 41026539

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

2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41026539) has the molecular formula C23H28ClN3O3S2 and a molecular weight of 494.08 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41026539
• Molecular Formula: C23H28ClN3O3S2
• Molecular Weight: 494.08 g/mol
• Exact Mass: 493.13
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCN(CC)CCN(C(=O)CSc1ccc(Cl)cc1)c1nc2c(OC)ccc(OC)c2s1
• InChI: InChI=1S/C23H28ClN3O3S2/c1-5-26(6-2)13-14-27(20(28)15-31-17-9-7-16(24)8-10-17)23-25-21-18(29-3)11-12-19(30-4)22(21)32-23/h7-12H,5-6,13-15H2,1-4H3
• InChIKey: PJKCPRCIEZSJEF-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 54.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.08
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide (CID 41026539) is 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide.

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

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide is CCN(CC)CCN(C(=O)CSc1ccc(Cl)cc1)c1nc2c(OC)ccc(OC)c2s1.

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

The InChIKey is PJKCPRCIEZSJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S2/c1-5-26(6-2)13-14-27(20(28)15-31-17-9-7-16(24)8-10-17)23-25-21-18(29-3)11-12-19(30-4)22(21)32-23/h7-12H,5-6,13-15H2,1-4H3.

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

2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 494.08 g/mol, XLogP of 5.43, 11 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-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41026539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).