N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C24H27ClN4O4S — CID 24892359

About N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 24892359) has the molecular formula C24H27ClN4O4S and a molecular weight of 503.02 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 24892359
• Molecular Formula: C24H27ClN4O4S
• Molecular Weight: 503.02 g/mol
• Exact Mass: 502.14
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.Cl
• InChI: InChI=1S/C24H26N4O4S.ClH/c1-15-8-9-18(32-4)21-22(15)33-24(25-21)27(13-12-26(2)3)23(31)16-6-5-7-17(14-16)28-19(29)10-11-20(28)30;/h5-9,14H,10-13H2,1-4H3;1H
• InChIKey: QJAVXLDNVKSOBF-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.02
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 24892359) is N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)nc12.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is QJAVXLDNVKSOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S.ClH/c1-15-8-9-18(32-4)21-22(15)33-24(25-21)27(13-12-26(2)3)23(31)16-6-5-7-17(14-16)28-19(29)10-11-20(28)30;/h5-9,14H,10-13H2,1-4H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 503.02 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 24892359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).