(1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

C20H20N2O5S — CID 135794945

IUPAC(1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESCC(OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1
InChIInChI=1S/C20H20N2O5S/c1-14(19(24)15-8-3-2-4-9-15)27-18(23)12-7-13-21-20-16-10-5-6-11-17(16)28(25,26)22-20/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,22)
InChIKeyRNWMURKYKJBYHN-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.32
Rot. Bonds7

About (1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

(1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135794945) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135794945
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESCC(OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1
InChIInChI=1S/C20H20N2O5S/c1-14(19(24)15-8-3-2-4-9-15)27-18(23)12-7-13-21-20-16-10-5-6-11-17(16)28(25,26)22-20/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,22)
InChIKeyRNWMURKYKJBYHN-UHFFFAOYSA-N
XLogP2.32
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135794945) is (1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is CC(OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is RNWMURKYKJBYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-14(19(24)15-8-3-2-4-9-15)27-18(23)12-7-13-21-20-16-10-5-6-11-17(16)28(25,26)22-20/h2-6,8-11,14H,7,12-13H2,1H3,(H,21,22).
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
(1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 400.46 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135794945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).