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

C21H19ClN2O4S — CID 46640867

IUPAC[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1C
InChIInChI=1S/C21H19ClN2O4S/c1-10-17(12(3)25)11(2)23-18(10)19(26)13(4)28-21(27)16-9-29-20(24-16)14-5-7-15(22)8-6-14/h5-9,13,23H,1-4H3
InChIKeyGXCBXSOXTHBXKK-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.04
Rot. Bonds6

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

[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 46640867) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID46640867
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1C
InChIInChI=1S/C21H19ClN2O4S/c1-10-17(12(3)25)11(2)23-18(10)19(26)13(4)28-21(27)16-9-29-20(24-16)14-5-7-15(22)8-6-14/h5-9,13,23H,1-4H3
InChIKeyGXCBXSOXTHBXKK-UHFFFAOYSA-N
XLogP5.04
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277347
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605396
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837950
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 7736687
[(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] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676501
[(2R)-3-oxobutan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 39967446
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 8647586
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 46611468
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-[(4-chlorobenzoyl)amino]acetate
CID 8749569
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 17394045
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 46640867) is [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)C(C)OC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1C.
What is the InChIKey of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GXCBXSOXTHBXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-10-17(12(3)25)11(2)23-18(10)19(26)13(4)28-21(27)16-9-29-20(24-16)14-5-7-15(22)8-6-14/h5-9,13,23H,1-4H3.
What are the key properties of [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 430.91 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46640867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).