[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate

C26H22N2O5S — CID 4838795

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2nc3ccccc3s2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H22N2O5S/c1-16-13-19(17(2)28(16)18-7-8-22-23(14-18)32-12-11-31-22)21(29)15-33-26(30)10-9-25-27-20-5-3-4-6-24(20)34-25/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyDYMBYPHAAMAKGM-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.91
Rot. Bonds6

About [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate

[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate (PubChem CID 4838795) has the molecular formula C26H22N2O5S and a molecular weight of 474.54 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
PubChem CID4838795
Molecular FormulaC26H22N2O5S
Molecular Weight474.54 g/mol
Exact Mass474.12
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
SMILESCc1cc(C(=O)COC(=O)C=Cc2nc3ccccc3s2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H22N2O5S/c1-16-13-19(17(2)28(16)18-7-8-22-23(14-18)32-12-11-31-22)21(29)15-33-26(30)10-9-25-27-20-5-3-4-6-24(20)34-25/h3-10,13-14H,11-12,15H2,1-2H3
InChIKeyDYMBYPHAAMAKGM-UHFFFAOYSA-N
XLogP4.91
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7905025
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 2439434
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 18204796
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3920370
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 3359331
1,3-benzodioxol-5-yl 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 4826534
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24558577
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2097743
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 71953152
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646462
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4831182

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate (CID 4838795) is [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate is Cc1cc(C(=O)COC(=O)C=Cc2nc3ccccc3s2)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
The InChIKey is DYMBYPHAAMAKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5S/c1-16-13-19(17(2)28(16)18-7-8-22-23(14-18)32-12-11-31-22)21(29)15-33-26(30)10-9-25-27-20-5-3-4-6-24(20)34-25/h3-10,13-14H,11-12,15H2,1-2H3.
What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate has a molecular weight of 474.54 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 4838795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).