methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

C20H14N4O7S — CID 4995586

About methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (PubChem CID 4995586) has the molecular formula C20H14N4O7S and a molecular weight of 454.42 g/mol. Its IUPAC name is methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 4995586
• Molecular Formula: C20H14N4O7S
• Molecular Weight: 454.42 g/mol
• Exact Mass: 454.06
• IUPAC Name: methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C20H14N4O7S/c1-31-17(26)10-22-14-7-6-11(24(29)30)8-15(14)32-20(22)21-16(25)9-23-18(27)12-4-2-3-5-13(12)19(23)28/h2-8H,9-10H2,1H3/b21-20-
• InChIKey: UWUYJOURRDPMRX-MRCUWXFGSA-N
• XLogP: 1.51
• TPSA: 141.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.42
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate (CID 4995586) is methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc([N+](=O)[O-])ccc21.

What is the InChIKey of methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

The InChIKey is UWUYJOURRDPMRX-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H14N4O7S/c1-31-17(26)10-22-14-7-6-11(24(29)30)8-15(14)32-20(22)21-16(25)9-23-18(27)12-4-2-3-5-13(12)19(23)28/h2-8H,9-10H2,1H3/b21-20-.

What are the key properties of methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate?

methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate has a molecular weight of 454.42 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 4995586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).