2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide

C16H16N6O7S2 — CID 20865946

About 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide

2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide (PubChem CID 20865946) has the molecular formula C16H16N6O7S2 and a molecular weight of 468.47 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide
• PubChem CID: 20865946
• Molecular Formula: C16H16N6O7S2
• Molecular Weight: 468.47 g/mol
• Exact Mass: 468.05
• IUPAC Name: 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide
• SMILES: CN(CC(=O)Nc1ncc([N+](=O)[O-])s1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C16H16N6O7S2/c1-19(8-12(23)18-15-17-7-13(30-15)22(26)27)31(28,29)9-4-5-11-10(6-9)14(24)21(3)16(25)20(11)2/h4-7H,8H2,1-3H3,(H,17,18,23)
• InChIKey: FPSURDOYLLPFQY-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 166.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.47
LogP ≤ 5	-0.14
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide?

The IUPAC name of 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide (CID 20865946) is 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide?

The canonical SMILES for 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide is CN(CC(=O)Nc1ncc([N+](=O)[O-])s1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C.

What is the InChIKey of 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide?

The InChIKey is FPSURDOYLLPFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O7S2/c1-19(8-12(23)18-15-17-7-13(30-15)22(26)27)31(28,29)9-4-5-11-10(6-9)14(24)21(3)16(25)20(11)2/h4-7H,8H2,1-3H3,(H,17,18,23).

What are the key properties of 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide?

2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide has a molecular weight of 468.47 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1,3-dimethyl-2,4-dioxoquinazolin-6-yl)sulfonyl-methylamino]-N-(5-nitro-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 20865946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).