[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate

C27H25N3O5S — CID 4621212

About [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate

[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate (PubChem CID 4621212) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate.

Molecular Properties

• Compound Name: [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
• PubChem CID: 4621212
• Molecular Formula: C27H25N3O5S
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.15
• IUPAC Name: [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate
• SMILES: CCOc1ccc2nc(NC(=O)COC(=O)C(Cc3ccccc3)NC(=O)c3ccccc3)sc2c1
• InChI: InChI=1S/C27H25N3O5S/c1-2-34-20-13-14-21-23(16-20)36-27(29-21)30-24(31)17-35-26(33)22(15-18-9-5-3-6-10-18)28-25(32)19-11-7-4-8-12-19/h3-14,16,22H,2,15,17H2,1H3,(H,28,32)(H,29,30,31)
• InChIKey: LORHRLYBIQBQJS-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 106.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?

The IUPAC name of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate (CID 4621212) is [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate.

What is the SMILES notation for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?

The canonical SMILES for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate is CCOc1ccc2nc(NC(=O)COC(=O)C(Cc3ccccc3)NC(=O)c3ccccc3)sc2c1.

What is the InChIKey of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?

The InChIKey is LORHRLYBIQBQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-2-34-20-13-14-21-23(16-20)36-27(29-21)30-24(31)17-35-26(33)22(15-18-9-5-3-6-10-18)28-25(32)19-11-7-4-8-12-19/h3-14,16,22H,2,15,17H2,1H3,(H,28,32)(H,29,30,31).

What are the key properties of [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate?

[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate has a molecular weight of 503.58 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzamido-3-phenylpropanoate is sourced from PubChem (CID 4621212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).