4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

C20H18Cl2N4OS2 — CID 16941721

About 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole

4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (PubChem CID 16941721) has the molecular formula C20H18Cl2N4OS2 and a molecular weight of 465.43 g/mol. Its IUPAC name is 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
• PubChem CID: 16941721
• Molecular Formula: C20H18Cl2N4OS2
• Molecular Weight: 465.43 g/mol
• Exact Mass: 464.03
• IUPAC Name: 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole
• SMILES: COc1ccc(C)c2sc(N3CCN(c4nc5c(Cl)ccc(Cl)c5s4)CC3)nc12
• InChI: InChI=1S/C20H18Cl2N4OS2/c1-11-3-6-14(27-2)16-17(11)28-20(24-16)26-9-7-25(8-10-26)19-23-15-12(21)4-5-13(22)18(15)29-19/h3-6H,7-10H2,1-2H3
• InChIKey: POCZIPAPUIGDLL-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 41.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.43
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?

The IUPAC name of 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole (CID 16941721) is 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole.

What is the SMILES notation for 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?

The canonical SMILES for 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is COc1ccc(C)c2sc(N3CCN(c4nc5c(Cl)ccc(Cl)c5s4)CC3)nc12.

What is the InChIKey of 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?

The InChIKey is POCZIPAPUIGDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4OS2/c1-11-3-6-14(27-2)16-17(11)28-20(24-16)26-9-7-25(8-10-26)19-23-15-12(21)4-5-13(22)18(15)29-19/h3-6H,7-10H2,1-2H3.

What are the key properties of 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole?

4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 465.43 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dichloro-2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 16941721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).