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

C18H19N3O6S — CID 135702670

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

[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135702670) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

• Compound Name: [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• PubChem CID: 135702670
• Molecular Formula: C18H19N3O6S
• Molecular Weight: 405.43 g/mol
• Exact Mass: 405.10
• IUPAC Name: [2-[[(1S)-1-(furan-2-yl)ethyl]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)N[C@@H](C)c1ccco1
• InChI: InChI=1S/C18H19N3O6S/c1-11(14-7-5-9-26-14)19-16(22)10-27-18(23)12(2)20-17-13-6-3-4-8-15(13)28(24,25)21-17/h3-9,11-12H,10H2,1-2H3,(H,19,22)(H,20,21)/t11-,12-/m0/s1
• InChIKey: VJPFWHQSHNSBDL-RYUDHWBXSA-N
• XLogP: 1.13
• TPSA: 127.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.43
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135702670) is [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

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

The canonical SMILES for [2-[[(1S)-1-(furan-2-yl)ethyl]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)N[C@@H](C)c1ccco1.

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

The InChIKey is VJPFWHQSHNSBDL-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-11(14-7-5-9-26-14)19-16(22)10-27-18(23)12(2)20-17-13-6-3-4-8-15(13)28(24,25)21-17/h3-9,11-12H,10H2,1-2H3,(H,19,22)(H,20,21)/t11-,12-/m0/s1.

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

[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 405.43 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135702670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).