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

C17H13BrN4O5S2 — CID 135935674

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

[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135935674) has the molecular formula C17H13BrN4O5S2 and a molecular weight of 497.35 g/mol. Its IUPAC name is [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

• Compound Name: [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• PubChem CID: 135935674
• Molecular Formula: C17H13BrN4O5S2
• Molecular Weight: 497.35 g/mol
• Exact Mass: 495.95
• IUPAC Name: [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• SMILES: C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1nnc(-c2ccc(Br)s2)o1
• InChI: InChI=1S/C17H13BrN4O5S2/c1-9(19-15-10-4-2-3-5-12(10)29(24,25)22-15)17(23)26-8-14-20-21-16(27-14)11-6-7-13(18)28-11/h2-7,9H,8H2,1H3,(H,19,22)/t9-/m0/s1
• InChIKey: CQNBGODCVHYSGR-VIFPVBQESA-N
• XLogP: 2.73
• TPSA: 123.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.35
LogP ≤ 5	2.73
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 [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The IUPAC name of [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135935674) is [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

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

The canonical SMILES for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1nnc(-c2ccc(Br)s2)o1.

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

The InChIKey is CQNBGODCVHYSGR-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13BrN4O5S2/c1-9(19-15-10-4-2-3-5-12(10)29(24,25)22-15)17(23)26-8-14-20-21-16(27-14)11-6-7-13(18)28-11/h2-7,9H,8H2,1H3,(H,19,22)/t9-/m0/s1.

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

[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 497.35 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135935674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).