N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

C17H18ClN3O4S — CID 3598018

About N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide

N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 3598018) has the molecular formula C17H18ClN3O4S and a molecular weight of 395.87 g/mol. Its IUPAC name is N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
• PubChem CID: 3598018
• Molecular Formula: C17H18ClN3O4S
• Molecular Weight: 395.87 g/mol
• Exact Mass: 395.07
• IUPAC Name: N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
• SMILES: CCOCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(Cl)ccc21
• InChI: InChI=1S/C17H18ClN3O4S/c1-2-25-8-7-20-12-4-3-11(18)9-13(12)26-17(20)19-14(22)10-21-15(23)5-6-16(21)24/h3-4,9H,2,5-8,10H2,1H3/b19-17-
• InChIKey: UTNWIDSLZYJPFH-ZPHPHTNESA-N
• XLogP: 1.97
• TPSA: 80.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.87
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?

The IUPAC name of N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 3598018) is N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

What is the SMILES notation for N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?

The canonical SMILES for N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is CCOCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(Cl)ccc21.

What is the InChIKey of N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?

The InChIKey is UTNWIDSLZYJPFH-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H18ClN3O4S/c1-2-25-8-7-20-12-4-3-11(18)9-13(12)26-17(20)19-14(22)10-21-15(23)5-6-16(21)24/h3-4,9H,2,5-8,10H2,1H3/b19-17-.

What are the key properties of N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?

N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 395.87 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 3598018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).