[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

C22H24N2O3S2 — CID 55310078

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2CSC2=NCCS2)c1C
InChIInChI=1S/C22H24N2O3S2/c1-4-10-24-15(2)12-19(16(24)3)20(25)13-27-21(26)18-8-6-5-7-17(18)14-29-22-23-9-11-28-22/h4-8,12H,1,9-11,13-14H2,2-3H3
InChIKeyAOCGIQKMPKQJCF-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.67
Rot. Bonds8

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 55310078) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
PubChem CID55310078
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2CSC2=NCCS2)c1C
InChIInChI=1S/C22H24N2O3S2/c1-4-10-24-15(2)12-19(16(24)3)20(25)13-27-21(26)18-8-6-5-7-17(18)14-29-22-23-9-11-28-22/h4-8,12H,1,9-11,13-14H2,2-3H3
InChIKeyAOCGIQKMPKQJCF-UHFFFAOYSA-N
XLogP4.67
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-methylthiophene-2-carboxylate
CID 2443422
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 4018594
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555172
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2563677
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-methylbenzoate
CID 4336826
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 2546795
[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 4-fluorobenzoate
CID 7478278
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dimethylbenzoate
CID 4463719
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6046631
2-{1-[2-(cyclohex-1-en-1-yl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-oxoethyl 2-methanesulfinylbenzoate
CID 8408208
[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2124783
[2-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2649845

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate (CID 55310078) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2CSC2=NCCS2)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is AOCGIQKMPKQJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-4-10-24-15(2)12-19(16(24)3)20(25)13-27-21(26)18-8-6-5-7-17(18)14-29-22-23-9-11-28-22/h4-8,12H,1,9-11,13-14H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 428.58 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 55310078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).