[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

C24H24N2O5S — CID 55496380

IUPAC[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OCC(=O)c2cc(C)n(CC3COc4ccccc4O3)c2C)cs1
InChIInChI=1S/C24H24N2O5S/c1-15-10-20(21(27)13-30-24(28)9-8-18-14-32-17(3)25-18)16(2)26(15)11-19-12-29-22-6-4-5-7-23(22)31-19/h4-10,14,19H,11-13H2,1-3H3/b9-8+
InChIKeyODMNECOIIHRYRC-CMDGGOBGSA-N
MW452.53 g/mol
LogP4.15
Rot. Bonds7

About [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate

[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (PubChem CID 55496380) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
PubChem CID55496380
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
SMILESCc1nc(/C=C/C(=O)OCC(=O)c2cc(C)n(CC3COc4ccccc4O3)c2C)cs1
InChIInChI=1S/C24H24N2O5S/c1-15-10-20(21(27)13-30-24(28)9-8-18-14-32-17(3)25-18)16(2)26(15)11-19-12-29-22-6-4-5-7-23(22)31-19/h4-10,14,19H,11-13H2,1-3H3/b9-8+
InChIKeyODMNECOIIHRYRC-CMDGGOBGSA-N
XLogP4.15
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The IUPAC name of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate (CID 55496380) is [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is Cc1nc(/C=C/C(=O)OCC(=O)c2cc(C)n(CC3COc4ccccc4O3)c2C)cs1.
What is the InChIKey of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
The InChIKey is ODMNECOIIHRYRC-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-15-10-20(21(27)13-30-24(28)9-8-18-14-32-17(3)25-18)16(2)26(15)11-19-12-29-22-6-4-5-7-23(22)31-19/h4-10,14,19H,11-13H2,1-3H3/b9-8+.
What are the key properties of [2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate?
[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate has a molecular weight of 452.53 g/mol, XLogP of 4.15, 7 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-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate is sourced from PubChem (CID 55496380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).