3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one

C16H20N2O3S — CID 71996972

IUPAC3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCCc1c(C(=O)Cn2c(C)c(C)sc2=O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H20N2O3S/c1-6-12-14(10(4)19)8(2)17-15(12)13(20)7-18-9(3)11(5)22-16(18)21/h17H,6-7H2,1-5H3
InChIKeyNJEPLLZBEXZTOQ-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.81
Rot. Bonds5

About 3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one

3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one (PubChem CID 71996972) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
PubChem CID71996972
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one
SMILESCCc1c(C(=O)Cn2c(C)c(C)sc2=O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C16H20N2O3S/c1-6-12-14(10(4)19)8(2)17-15(12)13(20)7-18-9(3)11(5)22-16(18)21/h17H,6-7H2,1-5H3
InChIKeyNJEPLLZBEXZTOQ-UHFFFAOYSA-N
XLogP2.81
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one?
The IUPAC name of 3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one (CID 71996972) is 3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one.
What is the SMILES notation for 3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one?
The canonical SMILES for 3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one is CCc1c(C(=O)Cn2c(C)c(C)sc2=O)[nH]c(C)c1C(C)=O.
What is the InChIKey of 3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one?
The InChIKey is NJEPLLZBEXZTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-6-12-14(10(4)19)8(2)17-15(12)13(20)7-18-9(3)11(5)22-16(18)21/h17H,6-7H2,1-5H3.
What are the key properties of 3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one?
3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one has a molecular weight of 320.41 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-4,5-dimethyl-1,3-thiazol-2-one is sourced from PubChem (CID 71996972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).