[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

C22H23ClN2O3S — CID 18205010

IUPAC[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(Cl)cc3)c2C)s1
InChIInChI=1S/C22H23ClN2O3S/c1-13-11-19(15(3)25(13)10-9-17-5-7-18(23)8-6-17)20(26)12-28-22(27)21-14(2)24-16(4)29-21/h5-8,11H,9-10,12H2,1-4H3
InChIKeyCENWFEWVWBJSRA-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.11
Rot. Bonds7

About [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate

[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (PubChem CID 18205010) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
PubChem CID18205010
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(C)c(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(Cl)cc3)c2C)s1
InChIInChI=1S/C22H23ClN2O3S/c1-13-11-19(15(3)25(13)10-9-17-5-7-18(23)8-6-17)20(26)12-28-22(27)21-14(2)24-16(4)29-21/h5-8,11H,9-10,12H2,1-4H3
InChIKeyCENWFEWVWBJSRA-UHFFFAOYSA-N
XLogP5.11
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 4803330
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CID 4543493
2-(4-chlorophenyl)sulfanyl-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
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CID 4223879
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999379
2-O-[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
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[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824842
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 29245795
[2-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 4312921
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909063
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995099

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate (CID 18205010) is [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is Cc1nc(C)c(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(Cl)cc3)c2C)s1.
What is the InChIKey of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
The InChIKey is CENWFEWVWBJSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-13-11-19(15(3)25(13)10-9-17-5-7-18(23)8-6-17)20(26)12-28-22(27)21-14(2)24-16(4)29-21/h5-8,11H,9-10,12H2,1-4H3.
What are the key properties of [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate?
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate has a molecular weight of 430.96 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18205010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).