[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C24H20N2O5S — CID 4782916

IUPAC[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3ncsc3c2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N2O5S/c1-14-7-18(15(2)26(14)10-16-3-6-21-22(8-16)31-13-30-21)20(27)11-29-24(28)17-4-5-19-23(9-17)32-12-25-19/h3-9,12H,10-11,13H2,1-2H3
InChIKeyARBQLRDDOANIGF-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.53
Rot. Bonds6

About [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 4782916) has the molecular formula C24H20N2O5S and a molecular weight of 448.50 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID4782916
Molecular FormulaC24H20N2O5S
Molecular Weight448.50 g/mol
Exact Mass448.11
IUPAC Name[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C(=O)COC(=O)c2ccc3ncsc3c2)c(C)n1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C24H20N2O5S/c1-14-7-18(15(2)26(14)10-16-3-6-21-22(8-16)31-13-30-21)20(27)11-29-24(28)17-4-5-19-23(9-17)32-12-25-19/h3-9,12H,10-11,13H2,1-2H3
InChIKeyARBQLRDDOANIGF-UHFFFAOYSA-N
XLogP4.53
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596757
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107652
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 166197271
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-fluorothiophene-2-carboxylate
CID 166384866
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2482459
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 3962047
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 4857638
3-O-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 2098165
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 4648605
1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2412322
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2103069
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 4783423

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 4782916) is [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is Cc1cc(C(=O)COC(=O)c2ccc3ncsc3c2)c(C)n1Cc1ccc2c(c1)OCO2.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is ARBQLRDDOANIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5S/c1-14-7-18(15(2)26(14)10-16-3-6-21-22(8-16)31-13-30-21)20(27)11-29-24(28)17-4-5-19-23(9-17)32-12-25-19/h3-9,12H,10-11,13H2,1-2H3.
What are the key properties of [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 448.50 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4782916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).