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

C18H21N3O6S — CID 40509012

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

N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 40509012) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
• PubChem CID: 40509012
• Molecular Formula: C18H21N3O6S
• Molecular Weight: 407.45 g/mol
• Exact Mass: 407.12
• IUPAC Name: N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
• SMILES: COCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(OC)c(OC)cc21
• InChI: InChI=1S/C18H21N3O6S/c1-25-7-6-20-11-8-12(26-2)13(27-3)9-14(11)28-18(20)19-15(22)10-21-16(23)4-5-17(21)24/h8-9H,4-7,10H2,1-3H3/b19-18-
• InChIKey: CKOPUHQMTGNOJF-HNENSFHCSA-N
• XLogP: 0.94
• TPSA: 99.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.45
LogP ≤ 5	0.94
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-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?

The IUPAC name of N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 40509012) is N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

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

The canonical SMILES for N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is COCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(OC)c(OC)cc21.

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

The InChIKey is CKOPUHQMTGNOJF-HNENSFHCSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-25-7-6-20-11-8-12(26-2)13(27-3)9-14(11)28-18(20)19-15(22)10-21-16(23)4-5-17(21)24/h8-9H,4-7,10H2,1-3H3/b19-18-.

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

N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 407.45 g/mol, XLogP of 0.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 40509012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).