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

C16H16N4O6S — CID 5102839

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

2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 5102839) has the molecular formula C16H16N4O6S and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
• PubChem CID: 5102839
• Molecular Formula: C16H16N4O6S
• Molecular Weight: 392.39 g/mol
• Exact Mass: 392.08
• IUPAC Name: 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
• SMILES: COCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C16H16N4O6S/c1-26-7-6-18-11-3-2-10(20(24)25)8-12(11)27-16(18)17-13(21)9-19-14(22)4-5-15(19)23/h2-3,8H,4-7,9H2,1H3/b17-16-
• InChIKey: IPFUTHIWAKGQPI-MSUUIHNZSA-N
• XLogP: 0.83
• TPSA: 124.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.39
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide (CID 5102839) is 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide.

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

The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide is COCCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc([N+](=O)[O-])ccc21.

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

The InChIKey is IPFUTHIWAKGQPI-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H16N4O6S/c1-26-7-6-18-11-3-2-10(20(24)25)8-12(11)27-16(18)17-13(21)9-19-14(22)4-5-15(19)23/h2-3,8H,4-7,9H2,1H3/b17-16-.

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

2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 392.39 g/mol, XLogP of 0.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 5102839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).