[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

C25H21N3O5S2 — CID 2413931

About [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate

[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (PubChem CID 2413931) has the molecular formula C25H21N3O5S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
• PubChem CID: 2413931
• Molecular Formula: C25H21N3O5S2
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.09
• IUPAC Name: [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate
• SMILES: CCN(C(=O)COC(=O)c1ccc(Sc2nc(C)cs2)c([N+](=O)[O-])c1)c1cccc2ccccc12
• InChI: InChI=1S/C25H21N3O5S2/c1-3-27(20-10-6-8-17-7-4-5-9-19(17)20)23(29)14-33-24(30)18-11-12-22(21(13-18)28(31)32)35-25-26-16(2)15-34-25/h4-13,15H,3,14H2,1-2H3
• InChIKey: MXXLUPUCYSENMZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 102.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
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 [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The IUPAC name of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate (CID 2413931) is [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate.

What is the SMILES notation for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The canonical SMILES for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is CCN(C(=O)COC(=O)c1ccc(Sc2nc(C)cs2)c([N+](=O)[O-])c1)c1cccc2ccccc12.

What is the InChIKey of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

The InChIKey is MXXLUPUCYSENMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S2/c1-3-27(20-10-6-8-17-7-4-5-9-19(17)20)23(29)14-33-24(30)18-11-12-22(21(13-18)28(31)32)35-25-26-16(2)15-34-25/h4-13,15H,3,14H2,1-2H3.

What are the key properties of [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate?

[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate has a molecular weight of 507.59 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate is sourced from PubChem (CID 2413931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).