2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C23H16ClN3OS3 — CID 2338034

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 2338034) has the molecular formula C23H16ClN3OS3 and a molecular weight of 482.06 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• PubChem CID: 2338034
• Molecular Formula: C23H16ClN3OS3
• Molecular Weight: 482.06 g/mol
• Exact Mass: 481.01
• IUPAC Name: 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5cc(Cl)ccc5s4)cc3)sc2c1
• InChI: InChI=1S/C23H16ClN3OS3/c1-13-2-8-17-20(10-13)30-22(26-17)14-3-6-16(7-4-14)25-21(28)12-29-23-27-18-11-15(24)5-9-19(18)31-23/h2-11H,12H2,1H3,(H,25,28)
• InChIKey: JTQQFIYBXGRKCK-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.06
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 2338034) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5cc(Cl)ccc5s4)cc3)sc2c1.

What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The InChIKey is JTQQFIYBXGRKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3OS3/c1-13-2-8-17-20(10-13)30-22(26-17)14-3-6-16(7-4-14)25-21(28)12-29-23-27-18-11-15(24)5-9-19(18)31-23/h2-11H,12H2,1H3,(H,25,28).

What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 482.06 g/mol, XLogP of 7.27, 5 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-benzothiazol-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 2338034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).