ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate

C25H23N3O7S2 — CID 136811663

About ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate

ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate (PubChem CID 136811663) has the molecular formula C25H23N3O7S2 and a molecular weight of 541.61 g/mol. Its IUPAC name is ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
• PubChem CID: 136811663
• Molecular Formula: C25H23N3O7S2
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.10
• IUPAC Name: ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21
• InChI: InChI=1S/C25H23N3O7S2/c1-3-34-25(31)22-18(13-19(36-22)16-9-5-4-6-10-16)27-21(29)14-35-24(30)15(2)26-23-17-11-7-8-12-20(17)37(32,33)28-23/h4-13,15H,3,14H2,1-2H3,(H,26,28)(H,27,29)/t15-/m0/s1
• InChIKey: GPRQNTAWHUIEMJ-HNNXBMFYSA-N
• XLogP: 3.20
• TPSA: 140.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?

The IUPAC name of ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate (CID 136811663) is ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate.

What is the SMILES notation for ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?

The canonical SMILES for ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)COC(=O)[C@H](C)/N=C1\NS(=O)(=O)c2ccccc21.

What is the InChIKey of ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?

The InChIKey is GPRQNTAWHUIEMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23N3O7S2/c1-3-34-25(31)22-18(13-19(36-22)16-9-5-4-6-10-16)27-21(29)14-35-24(30)15(2)26-23-17-11-7-8-12-20(17)37(32,33)28-23/h4-13,15H,3,14H2,1-2H3,(H,26,28)(H,27,29)/t15-/m0/s1.

What are the key properties of ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate?

ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate has a molecular weight of 541.61 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 136811663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).