1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C21H20N4O6S — CID 135935672

About 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135935672) has the molecular formula C21H20N4O6S and a molecular weight of 456.48 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

• Compound Name: 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• PubChem CID: 135935672
• Molecular Formula: C21H20N4O6S
• Molecular Weight: 456.48 g/mol
• Exact Mass: 456.11
• IUPAC Name: 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• SMILES: COc1ccc(-c2nnc(C(C)OC(=O)[C@H](C)/N=C3\NS(=O)(=O)c4ccccc43)o2)cc1
• InChI: InChI=1S/C21H20N4O6S/c1-12(22-18-16-6-4-5-7-17(16)32(27,28)25-18)21(26)30-13(2)19-23-24-20(31-19)14-8-10-15(29-3)11-9-14/h4-13H,1-3H3,(H,22,25)/t12-,13?/m0/s1
• InChIKey: IZFVBEODFCXNJW-UEWDXFNNSA-N
• XLogP: 2.48
• TPSA: 132.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.48
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
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 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135935672) is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

What is the SMILES notation for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The canonical SMILES for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is COc1ccc(-c2nnc(C(C)OC(=O)[C@H](C)/N=C3\NS(=O)(=O)c4ccccc43)o2)cc1.

What is the InChIKey of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The InChIKey is IZFVBEODFCXNJW-UEWDXFNNSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-12(22-18-16-6-4-5-7-17(16)32(27,28)25-18)21(26)30-13(2)19-23-24-20(31-19)14-8-10-15(29-3)11-9-14/h4-13H,1-3H3,(H,22,25)/t12-,13?/m0/s1.

What are the key properties of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 456.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135935672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).