[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C22H21N3O5S2 — CID 46623027

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 46623027) has the molecular formula C22H21N3O5S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

• Compound Name: [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
• PubChem CID: 46623027
• Molecular Formula: C22H21N3O5S2
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.09
• IUPAC Name: [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
• SMILES: Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)c(C)c1
• InChI: InChI=1S/C22H21N3O5S2/c1-12-5-7-17(13(2)9-12)24-20(26)15(4)30-21(27)16-6-8-19(18(10-16)25(28)29)32-22-23-14(3)11-31-22/h5-11,15H,1-4H3,(H,24,26)
• InChIKey: JBPMKLMGUSHKPK-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 111.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 46623027) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2ccc(Sc3nc(C)cs3)c([N+](=O)[O-])c2)c(C)c1.

What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The InChIKey is JBPMKLMGUSHKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S2/c1-12-5-7-17(13(2)9-12)24-20(26)15(4)30-21(27)16-6-8-19(18(10-16)25(28)29)32-22-23-14(3)11-31-22/h5-11,15H,1-4H3,(H,24,26).

What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 471.56 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 46623027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).