N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide

C20H23ClN4O4S — CID 29138613

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 29138613) has the molecular formula C20H23ClN4O4S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
• PubChem CID: 29138613
• Molecular Formula: C20H23ClN4O4S
• Molecular Weight: 450.95 g/mol
• Exact Mass: 450.11
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide
• SMILES: Cc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)CN3C(=O)CCC3=O)nc12
• InChI: InChI=1S/C20H23ClN4O4S/c1-13-2-3-14(21)19-18(13)22-20(30-19)24(7-6-23-8-10-29-11-9-23)17(28)12-25-15(26)4-5-16(25)27/h2-3H,4-12H2,1H3
• InChIKey: CSRNRYFLXINTRC-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.95
LogP ≤ 5	2.07
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-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide (CID 29138613) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide.

What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide is Cc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)CN3C(=O)CCC3=O)nc12.

What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?

The InChIKey is CSRNRYFLXINTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O4S/c1-13-2-3-14(21)19-18(13)22-20(30-19)24(7-6-23-8-10-29-11-9-23)17(28)12-25-15(26)4-5-16(25)27/h2-3H,4-12H2,1H3.

What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide?

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 450.95 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 29138613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).