[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C17H16N4O6S2 — CID 135447658

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135447658) has the molecular formula C17H16N4O6S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

• Compound Name: [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• PubChem CID: 135447658
• Molecular Formula: C17H16N4O6S2
• Molecular Weight: 436.47 g/mol
• Exact Mass: 436.05
• IUPAC Name: [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• SMILES: C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1sccc1C(N)=O
• InChI: InChI=1S/C17H16N4O6S2/c1-9(19-15-10-4-2-3-5-12(10)29(25,26)21-15)17(24)27-8-13(22)20-16-11(14(18)23)6-7-28-16/h2-7,9H,8H2,1H3,(H2,18,23)(H,19,21)(H,20,22)/t9-/m0/s1
• InChIKey: TZLNYIRIYXCVLX-VIFPVBQESA-N
• XLogP: 0.46
• TPSA: 157.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.47
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135447658) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1sccc1C(N)=O.

What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The InChIKey is TZLNYIRIYXCVLX-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16N4O6S2/c1-9(19-15-10-4-2-3-5-12(10)29(25,26)21-15)17(24)27-8-13(22)20-16-11(14(18)23)6-7-28-16/h2-7,9H,8H2,1H3,(H2,18,23)(H,19,21)(H,20,22)/t9-/m0/s1.

What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 436.47 g/mol, XLogP of 0.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135447658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).