3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid

C12H12N2O4S — CID 91332092

IUPAC3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid
SMILESO=C(O)CCc1c(-n2c(O)ccc2O)cc[nH]c1=S
InChIInChI=1S/C12H12N2O4S/c15-9-2-3-10(16)14(9)8-5-6-13-12(19)7(8)1-4-11(17)18/h2-3,5-6,15-16H,1,4H2,(H,13,19)(H,17,18)
InChIKeyLCLYSOGAYJTGNZ-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.96
Rot. Bonds4

About 3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid

3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid (PubChem CID 91332092) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid
PubChem CID91332092
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid
SMILESO=C(O)CCc1c(-n2c(O)ccc2O)cc[nH]c1=S
InChIInChI=1S/C12H12N2O4S/c15-9-2-3-10(16)14(9)8-5-6-13-12(19)7(8)1-4-11(17)18/h2-3,5-6,15-16H,1,4H2,(H,13,19)(H,17,18)
InChIKeyLCLYSOGAYJTGNZ-UHFFFAOYSA-N
XLogP1.96
TPSA98.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.96
H-Bond Donors ≤ 54
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-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid?
The IUPAC name of 3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid (CID 91332092) is 3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid is O=C(O)CCc1c(-n2c(O)ccc2O)cc[nH]c1=S.
What is the InChIKey of 3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid?
The InChIKey is LCLYSOGAYJTGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c15-9-2-3-10(16)14(9)8-5-6-13-12(19)7(8)1-4-11(17)18/h2-3,5-6,15-16H,1,4H2,(H,13,19)(H,17,18).
What are the key properties of 3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid?
3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid has a molecular weight of 280.31 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dihydroxypyrrol-1-yl)-2-sulfanylidene-1H-pyridin-3-yl]propanoic acid is sourced from PubChem (CID 91332092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).