[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C24H25N3O5S — CID 135756781

IUPAC[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C24H25N3O5S/c1-15(25-22-17-9-5-8-12-20(17)33(30,31)26-22)23(29)32-14-16(28)13-21-24(2,3)18-10-6-7-11-19(18)27(21)4/h5-13,15H,14H2,1-4H3,(H,25,26)/b21-13+/t15-/m1/s1
InChIKeyMBKAKUQEZISTKM-NWGMWSOJSA-N
MW467.55 g/mol
LogP2.54
Rot. Bonds5

About [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135756781) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135756781
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)/C=C1/N(C)c2ccccc2C1(C)C
InChIInChI=1S/C24H25N3O5S/c1-15(25-22-17-9-5-8-12-20(17)33(30,31)26-22)23(29)32-14-16(28)13-21-24(2,3)18-10-6-7-11-19(18)27(21)4/h5-13,15H,14H2,1-4H3,(H,25,26)/b21-13+/t15-/m1/s1
InChIKeyMBKAKUQEZISTKM-NWGMWSOJSA-N
XLogP2.54
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135756781) is [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-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)/C=C1/N(C)c2ccccc2C1(C)C.
What is the InChIKey of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is MBKAKUQEZISTKM-NWGMWSOJSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-15(25-22-17-9-5-8-12-20(17)33(30,31)26-22)23(29)32-14-16(28)13-21-24(2,3)18-10-6-7-11-19(18)27(21)4/h5-13,15H,14H2,1-4H3,(H,25,26)/b21-13+/t15-/m1/s1.
What are the key properties of [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 467.55 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135756781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).