2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid

C14H14N2O5S — CID 168558825

IUPAC2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1
InChIInChI=1S/C14H14N2O5S/c17-6-5-16-12(18)7-11(14(16)21)15-9-1-3-10(4-2-9)22-8-13(19)20/h1-4,7,15,17H,5-6,8H2,(H,19,20)
InChIKeyAFCIENUOCUPIQQ-UHFFFAOYSA-N
MW322.34 g/mol
LogP0.52
Rot. Bonds7

About 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid

2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid (PubChem CID 168558825) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
PubChem CID168558825
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
SMILESO=C(O)CSc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1
InChIInChI=1S/C14H14N2O5S/c17-6-5-16-12(18)7-11(14(16)21)15-9-1-3-10(4-2-9)22-8-13(19)20/h1-4,7,15,17H,5-6,8H2,(H,19,20)
InChIKeyAFCIENUOCUPIQQ-UHFFFAOYSA-N
XLogP0.52
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione
CID 168559349
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
CID 168557232
1-(2-hydroxyethyl)-3-[4-(1-phenylethenyl)anilino]pyrrole-2,5-dione
CID 168557531
2-bromo-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoic acid
CID 168560545
N-[2-hydroxy-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168558004
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559183
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087
propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid (CID 168558825) is 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid is O=C(O)CSc1ccc(NC2=CC(=O)N(CCO)C2=O)cc1.
What is the InChIKey of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid?
The InChIKey is AFCIENUOCUPIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c17-6-5-16-12(18)7-11(14(16)21)15-9-1-3-10(4-2-9)22-8-13(19)20/h1-4,7,15,17H,5-6,8H2,(H,19,20).
What are the key properties of 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid?
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid has a molecular weight of 322.34 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid is sourced from PubChem (CID 168558825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).