[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C18H16Cl2N4O5S — CID 137269143

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 137269143) has the molecular formula C18H16Cl2N4O5S and a molecular weight of 471.32 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

• Compound Name: [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• PubChem CID: 137269143
• Molecular Formula: C18H16Cl2N4O5S
• Molecular Weight: 471.32 g/mol
• Exact Mass: 470.02
• IUPAC Name: [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• SMILES: CC(OC(=O)[C@@H](C)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ncc(Cl)cc1Cl
• InChI: InChI=1S/C18H16Cl2N4O5S/c1-9(22-15-12-5-3-4-6-14(12)30(27,28)24-15)18(26)29-10(2)17(25)23-16-13(20)7-11(19)8-21-16/h3-10H,1-2H3,(H,22,24)(H,21,23,25)/t9-,10?/m1/s1
• InChIKey: ZJGVBYSUDOYTRA-YHMJZVADSA-N
• XLogP: 2.39
• TPSA: 126.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.32
LogP ≤ 5	2.39
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 [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 137269143) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is CC(OC(=O)[C@@H](C)/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ncc(Cl)cc1Cl.

What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The InChIKey is ZJGVBYSUDOYTRA-YHMJZVADSA-N. The full InChI is InChI=1S/C18H16Cl2N4O5S/c1-9(22-15-12-5-3-4-6-14(12)30(27,28)24-15)18(26)29-10(2)17(25)23-16-13(20)7-11(19)8-21-16/h3-10H,1-2H3,(H,22,24)(H,21,23,25)/t9-,10?/m1/s1.

What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 471.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 137269143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).