(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate

C26H31Cl2N3O7S — CID 70044722

About (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate

(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate (PubChem CID 70044722) has the molecular formula C26H31Cl2N3O7S and a molecular weight of 600.52 g/mol. Its IUPAC name is (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate.

Molecular Properties

• Compound Name: (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate
• PubChem CID: 70044722
• Molecular Formula: C26H31Cl2N3O7S
• Molecular Weight: 600.52 g/mol
• Exact Mass: 599.13
• IUPAC Name: (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate
• SMILES: COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCN(C)CC3)c1Cl)C2=O
• InChI: InChI=1S/C26H31Cl2N3O7S/c1-16(2)18-13-17(36-4)14-21-22(18)25(32)31(39(21,34)35)15-38-26(33)23-19(27)5-6-20(24(23)28)37-12-11-30-9-7-29(3)8-10-30/h5-6,13-14,16H,7-12,15H2,1-4H3
• InChIKey: IWVHRCJUFCLJRU-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 105.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.52
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate?

The IUPAC name of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate (CID 70044722) is (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate.

What is the SMILES notation for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate?

The canonical SMILES for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate is COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)ccc(OCCN3CCN(C)CC3)c1Cl)C2=O.

What is the InChIKey of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate?

The InChIKey is IWVHRCJUFCLJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O7S/c1-16(2)18-13-17(36-4)14-21-22(18)25(32)31(39(21,34)35)15-38-26(33)23-19(27)5-6-20(24(23)28)37-12-11-30-9-7-29(3)8-10-30/h5-6,13-14,16H,7-12,15H2,1-4H3.

What are the key properties of (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate?

(6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate has a molecular weight of 600.52 g/mol, XLogP of 3.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methoxy-1,1,3-trioxo-4-propan-2-yl-1,2-benzothiazol-2-yl)methyl 2,6-dichloro-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoate is sourced from PubChem (CID 70044722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).