2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid

C12H15N3O4S — CID 81343533

IUPAC2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C2CCC(=O)N(C)C2=O)c(SCC(=O)O)n1
InChIInChI=1S/C12H15N3O4S/c1-7-5-15(12(13-7)20-6-10(17)18)8-3-4-9(16)14(2)11(8)19/h5,8H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyXAYMPUXHUZMJOL-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.69
Rot. Bonds4

About 2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81343533) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81343533
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(C2CCC(=O)N(C)C2=O)c(SCC(=O)O)n1
InChIInChI=1S/C12H15N3O4S/c1-7-5-15(12(13-7)20-6-10(17)18)8-3-4-9(16)14(2)11(8)19/h5,8H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyXAYMPUXHUZMJOL-UHFFFAOYSA-N
XLogP0.69
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1-cyclopentyl-4-methylimidazol-2-yl)sulfanylacetic acid
CID 81337121
2-[4-methyl-1-(4-methylcycloheptyl)imidazol-2-yl]sulfanylacetic acid
CID 114101522
2-[1-(2-cyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343532
2-[1-(2,2-dicyclopropylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81343802
2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337223
2-[4-methyl-1-(5-methylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 113287756
2-[1-(1-adamantyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81344512
2-[4-methyl-1-(oxolan-2-ylmethyl)imidazol-2-yl]sulfanylacetic acid
CID 81336757
2-[4-methyl-1-[(3-methylcyclohexyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 114130281
2-[4-methyl-1-(1-methylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
CID 81336731
2-[1-[3-(dimethylamino)-3-oxopropyl]-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81337088
2-[1-(3-methoxypropyl)-4-methylimidazol-2-yl]sulfanylacetic acid
CID 81336529

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid (CID 81343533) is 2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid is Cc1cn(C2CCC(=O)N(C)C2=O)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is XAYMPUXHUZMJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-7-5-15(12(13-7)20-6-10(17)18)8-3-4-9(16)14(2)11(8)19/h5,8H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 297.34 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81343533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).