[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

C24H23N3O6S2 — CID 2475579

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 2475579) has the molecular formula C24H23N3O6S2 and a molecular weight of 513.60 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
• PubChem CID: 2475579
• Molecular Formula: C24H23N3O6S2
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.10
• IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
• SMILES: Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)n1
• InChI: InChI=1S/C24H23N3O6S2/c1-14(2)10-22(29)26-17-6-4-16(5-7-17)20(28)12-33-23(30)19-11-18(27(31)32)8-9-21(19)35-24-25-15(3)13-34-24/h4-9,11,13-14H,10,12H2,1-3H3,(H,26,29)
• InChIKey: NQDXSOGKDGECOI-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 128.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 2475579) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is Cc1csc(Sc2ccc([N+](=O)[O-])cc2C(=O)OCC(=O)c2ccc(NC(=O)CC(C)C)cc2)n1.

What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

The InChIKey is NQDXSOGKDGECOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6S2/c1-14(2)10-22(29)26-17-6-4-16(5-7-17)20(28)12-33-23(30)19-11-18(27(31)32)8-9-21(19)35-24-25-15(3)13-34-24/h4-9,11,13-14H,10,12H2,1-3H3,(H,26,29).

What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 513.60 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 2475579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).