N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride

C24H27ClN4O5S — CID 44894371

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride (PubChem CID 44894371) has the molecular formula C24H27ClN4O5S and a molecular weight of 519.02 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
• PubChem CID: 44894371
• Molecular Formula: C24H27ClN4O5S
• Molecular Weight: 519.02 g/mol
• Exact Mass: 518.14
• IUPAC Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
• SMILES: COc1cc2nc(N(CCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2cc1OC.Cl
• InChI: InChI=1S/C24H26N4O5S.ClH/c1-26(2)10-11-27(24-25-17-13-18(32-3)19(33-4)14-20(17)34-24)23(31)15-6-5-7-16(12-15)28-21(29)8-9-22(28)30;/h5-7,12-14H,8-11H2,1-4H3;1H
• InChIKey: LNWBKCLPGBGUIF-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.02
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride?

The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride (CID 44894371) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride.

What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride?

The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride is COc1cc2nc(N(CCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2cc1OC.Cl.

What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride?

The InChIKey is LNWBKCLPGBGUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S.ClH/c1-26(2)10-11-27(24-25-17-13-18(32-3)19(33-4)14-20(17)34-24)23(31)15-6-5-7-16(12-15)28-21(29)8-9-22(28)30;/h5-7,12-14H,8-11H2,1-4H3;1H.

What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride?

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride has a molecular weight of 519.02 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 44894371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).