2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid

C10H14N2O4S — CID 82483416

IUPAC2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid
SMILESCc1ncn(C2CCS(=O)(=O)C2)c1CC(=O)O
InChIInChI=1S/C10H14N2O4S/c1-7-9(4-10(13)14)12(6-11-7)8-2-3-17(15,16)5-8/h6,8H,2-5H2,1H3,(H,13,14)
InChIKeyDBAPOMCZNRJXFS-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.18
Rot. Bonds3

About 2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid

2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid (PubChem CID 82483416) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid
PubChem CID82483416
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid
SMILESCc1ncn(C2CCS(=O)(=O)C2)c1CC(=O)O
InChIInChI=1S/C10H14N2O4S/c1-7-9(4-10(13)14)12(6-11-7)8-2-3-17(15,16)5-8/h6,8H,2-5H2,1H3,(H,13,14)
InChIKeyDBAPOMCZNRJXFS-UHFFFAOYSA-N
XLogP0.18
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
6-chloro-3-(1,1-dioxothiolan-3-yl)pyrimidin-4-one
CID 114582027
1-(1,1-dioxothiolan-3-yl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430847
1-(1,1-dioxothian-3-yl)benzimidazole-5-carboxylic acid
CID 63924349
(1R)-1-[3-(1,1-dioxothiolan-3-yl)imidazol-4-yl]propan-1-amine
CID 104941648
6-chloro-3-(1,1-dioxothiolan-3-yl)-5-iodopyrimidin-4-one
CID 114583749
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-amine
CID 129382111
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]piperidine-4-carboxamide
CID 125159816
3-[4-(chloromethyl)imidazol-1-yl]thiolane 1,1-dioxide
CID 106720693
2-(1-cyclobutyl-3-methylpyrazol-4-yl)acetic acid
CID 112712810
1-(1,1-dioxothiolan-3-yl)-5-propylpyrazole-4-carboxylic acid
CID 43094999
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid?
The IUPAC name of 2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid (CID 82483416) is 2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid?
The canonical SMILES for 2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid is Cc1ncn(C2CCS(=O)(=O)C2)c1CC(=O)O.
What is the InChIKey of 2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid?
The InChIKey is DBAPOMCZNRJXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-7-9(4-10(13)14)12(6-11-7)8-2-3-17(15,16)5-8/h6,8H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid?
2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid has a molecular weight of 258.30 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-dioxothiolan-3-yl)-5-methylimidazol-4-yl]acetic acid is sourced from PubChem (CID 82483416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).