[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

C28H22N2O3S — CID 23944161

About [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate

[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (PubChem CID 23944161) has the molecular formula C28H22N2O3S and a molecular weight of 466.56 g/mol. Its IUPAC name is [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.

Molecular Properties

• Compound Name: [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
• PubChem CID: 23944161
• Molecular Formula: C28H22N2O3S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.14
• IUPAC Name: [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate
• SMILES: CCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1cccc2ccccc12
• InChI: InChI=1S/C28H22N2O3S/c1-2-24(26(31)29-22-16-9-11-18-10-3-4-12-19(18)22)33-28(32)21-14-6-5-13-20(21)27-30-23-15-7-8-17-25(23)34-27/h3-17,24H,2H2,1H3,(H,29,31)
• InChIKey: ILXIGDLONFBFIK-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

The IUPAC name of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate (CID 23944161) is [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate.

What is the SMILES notation for [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

The canonical SMILES for [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2s1)C(=O)Nc1cccc2ccccc12.

What is the InChIKey of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

The InChIKey is ILXIGDLONFBFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O3S/c1-2-24(26(31)29-22-16-9-11-18-10-3-4-12-19(18)22)33-28(32)21-14-6-5-13-20(21)27-30-23-15-7-8-17-25(23)34-27/h3-17,24H,2H2,1H3,(H,29,31).

What are the key properties of [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate?

[1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate has a molecular weight of 466.56 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(naphthalen-1-ylamino)-1-oxobutan-2-yl] 2-(1,3-benzothiazol-2-yl)benzoate is sourced from PubChem (CID 23944161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).