[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

C22H22N2O4S — CID 8618502

IUPAC[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2sc(C)nc2-c2ccccc2)c1C
InChIInChI=1S/C22H22N2O4S/c1-11-17(13(3)25)12(2)23-18(11)20(26)14(4)28-22(27)21-19(24-15(5)29-21)16-9-7-6-8-10-16/h6-10,14,23H,1-5H3/t14-/m1/s1
InChIKeyAOOBYTLNYJAZJX-CQSZACIVSA-N
MW410.50 g/mol
LogP4.69
Rot. Bonds6

About [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 8618502) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID8618502
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2sc(C)nc2-c2ccccc2)c1C
InChIInChI=1S/C22H22N2O4S/c1-11-17(13(3)25)12(2)23-18(11)20(26)14(4)28-22(27)21-19(24-15(5)29-21)16-9-7-6-8-10-16/h6-10,14,23H,1-5H3/t14-/m1/s1
InChIKeyAOOBYTLNYJAZJX-CQSZACIVSA-N
XLogP4.69
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 8939142
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 8647586
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 17393578
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8849897
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-hydroxy-2-phenylacetate
CID 8647709
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 8653257
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 8647503
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617755
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8978339

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate (CID 8618502) is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2sc(C)nc2-c2ccccc2)c1C.
What is the InChIKey of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is AOOBYTLNYJAZJX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-11-17(13(3)25)12(2)23-18(11)20(26)14(4)28-22(27)21-19(24-15(5)29-21)16-9-7-6-8-10-16/h6-10,14,23H,1-5H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate?
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 8618502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).