3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid

C13H14N2O4S — CID 677363

IUPAC3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(=S)n(CCC(=O)O)c2ccccc21
InChIInChI=1S/C13H14N2O4S/c16-11(17)5-7-14-9-3-1-2-4-10(9)15(13(14)20)8-6-12(18)19/h1-4H,5-8H2,(H,16,17)(H,18,19)
InChIKeyMZZWYKPKOLXPHO-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.12
Rot. Bonds6

About 3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid

3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid (PubChem CID 677363) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid
PubChem CID677363
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1c(=S)n(CCC(=O)O)c2ccccc21
InChIInChI=1S/C13H14N2O4S/c16-11(17)5-7-14-9-3-1-2-4-10(9)15(13(14)20)8-6-12(18)19/h1-4H,5-8H2,(H,16,17)(H,18,19)
InChIKeyMZZWYKPKOLXPHO-UHFFFAOYSA-N
XLogP2.12
TPSA84.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid (CID 677363) is 3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid is O=C(O)CCn1c(=S)n(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid?
The InChIKey is MZZWYKPKOLXPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c16-11(17)5-7-14-9-3-1-2-4-10(9)15(13(14)20)8-6-12(18)19/h1-4H,5-8H2,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid?
3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-2-sulfanylidenebenzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 677363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).