2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide

C19H11N5O9S2 — CID 23731798

About 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide

2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (PubChem CID 23731798) has the molecular formula C19H11N5O9S2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
• PubChem CID: 23731798
• Molecular Formula: C19H11N5O9S2
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.00
• IUPAC Name: 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
• SMILES: O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C19H11N5O9S2/c25-15(9-22-17(26)13-6-3-11(24(30)31)7-14(13)18(22)27)21-19-20-8-16(34-19)35(32,33)12-4-1-10(2-5-12)23(28)29/h1-8H,9H2,(H,20,21,25)
• InChIKey: ANSQXWVOEVGTMC-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 199.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide (CID 23731798) is 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.

What is the InChIKey of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?

The InChIKey is ANSQXWVOEVGTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N5O9S2/c25-15(9-22-17(26)13-6-3-11(24(30)31)7-14(13)18(22)27)21-19-20-8-16(34-19)35(32,33)12-4-1-10(2-5-12)23(28)29/h1-8H,9H2,(H,20,21,25).

What are the key properties of 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide?

2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 517.46 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 23731798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).