2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone

C17H22N2O3S — CID 167828857

IUPAC2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone
SMILESCc1ccccc1C1=CCN(C(=O)CC2(C)CCS(=O)(=O)N2)C1
InChIInChI=1S/C17H22N2O3S/c1-13-5-3-4-6-15(13)14-7-9-19(12-14)16(20)11-17(2)8-10-23(21,22)18-17/h3-7,18H,8-12H2,1-2H3
InChIKeyXHOHTIWLVYOXDP-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.69
Rot. Bonds3

About 2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone

2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone (PubChem CID 167828857) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone
PubChem CID167828857
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone
SMILESCc1ccccc1C1=CCN(C(=O)CC2(C)CCS(=O)(=O)N2)C1
InChIInChI=1S/C17H22N2O3S/c1-13-5-3-4-6-15(13)14-7-9-19(12-14)16(20)11-17(2)8-10-23(21,22)18-17/h3-7,18H,8-12H2,1-2H3
InChIKeyXHOHTIWLVYOXDP-UHFFFAOYSA-N
XLogP1.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone?
The IUPAC name of 2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone (CID 167828857) is 2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone.
What is the SMILES notation for 2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone?
The canonical SMILES for 2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone is Cc1ccccc1C1=CCN(C(=O)CC2(C)CCS(=O)(=O)N2)C1.
What is the InChIKey of 2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone?
The InChIKey is XHOHTIWLVYOXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-13-5-3-4-6-15(13)14-7-9-19(12-14)16(20)11-17(2)8-10-23(21,22)18-17/h3-7,18H,8-12H2,1-2H3.
What are the key properties of 2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone?
2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone has a molecular weight of 334.44 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxo-1,2-thiazolidin-3-yl)-1-[3-(2-methylphenyl)-2,5-dihydropyrrol-1-yl]ethanone is sourced from PubChem (CID 167828857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).