ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

C24H23N3O5S — CID 40997282

IUPACethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(C(C)C)ccc21
InChIInChI=1S/C24H23N3O5S/c1-4-32-21(29)13-26-18-10-9-15(14(2)3)11-19(18)33-24(26)25-20(28)12-27-22(30)16-7-5-6-8-17(16)23(27)31/h5-11,14H,4,12-13H2,1-3H3/b25-24-
InChIKeyUWKDYEMUWUSNBD-IZHYLOQSSA-N
MW465.53 g/mol
LogP3.11
Rot. Bonds6

About ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (PubChem CID 40997282) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
PubChem CID40997282
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Nameethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(C(C)C)ccc21
InChIInChI=1S/C24H23N3O5S/c1-4-32-21(29)13-26-18-10-9-15(14(2)3)11-19(18)33-24(26)25-20(28)12-27-22(30)16-7-5-6-8-17(16)23(27)31/h5-11,14H,4,12-13H2,1-3H3/b25-24-
InChIKeyUWKDYEMUWUSNBD-IZHYLOQSSA-N
XLogP3.11
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[2-(2-benzylsulfonylacetyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 42523778
ethyl 2-[2-[2-(2,5-dimethylphenyl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 43942394
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 41204117
ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983668
ethyl 2-[2-(2-methylsulfanylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40951838
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997269
ethyl 2-[2-(2,4-dimethylbenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997398
ethyl 2-[2-(4-methoxybenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997194
methyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 4995586
2-(1,3-dioxoisoindol-2-yl)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 8612234
ethyl 3-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136228
2-(1,3-dioxoisoindol-2-yl)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540710

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate (CID 40997282) is ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(C(C)C)ccc21.
What is the InChIKey of ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is UWKDYEMUWUSNBD-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-4-32-21(29)13-26-18-10-9-15(14(2)3)11-19(18)33-24(26)25-20(28)12-27-22(30)16-7-5-6-8-17(16)23(27)31/h5-11,14H,4,12-13H2,1-3H3/b25-24-.
What are the key properties of ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 465.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(1,3-dioxoisoindol-2-yl)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40997282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).