N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride

C19H21ClF2N4O4S — CID 44900415

About N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride (PubChem CID 44900415) has the molecular formula C19H21ClF2N4O4S and a molecular weight of 474.92 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
• PubChem CID: 44900415
• Molecular Formula: C19H21ClF2N4O4S
• Molecular Weight: 474.92 g/mol
• Exact Mass: 474.09
• IUPAC Name: N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
• SMILES: Cl.O=C1CCC(=O)N1CC(=O)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1
• InChI: InChI=1S/C19H20F2N4O4S.ClH/c20-12-9-13(21)18-14(10-12)30-19(22-18)24(4-3-23-5-7-29-8-6-23)17(28)11-25-15(26)1-2-16(25)27;/h9-10H,1-8,11H2;1H
• InChIKey: NONXGDAECCCGAZ-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.92
LogP ≤ 5	1.81
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-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?

The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride (CID 44900415) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride.

What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?

The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride is Cl.O=C1CCC(=O)N1CC(=O)N(CCN1CCOCC1)c1nc2c(F)cc(F)cc2s1.

What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?

The InChIKey is NONXGDAECCCGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O4S.ClH/c20-12-9-13(21)18-14(10-12)30-19(22-18)24(4-3-23-5-7-29-8-6-23)17(28)11-25-15(26)1-2-16(25)27;/h9-10H,1-8,11H2;1H.

What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride has a molecular weight of 474.92 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride is sourced from PubChem (CID 44900415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).