[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate

C18H13NO4S2 — CID 175038836

IUPAC[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate
SMILESCC(=O)ON1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C18H13NO4S2/c1-12(20)23-19-17(21)15(24-13-8-4-2-5-9-13)16(18(19)22)25-14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyMRSAFEMAZBLLKS-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.63
Rot. Bonds5

About [2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate

[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate (PubChem CID 175038836) has the molecular formula C18H13NO4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is [2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate.

Molecular Properties

Compound Name[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate
PubChem CID175038836
Molecular FormulaC18H13NO4S2
Molecular Weight371.44 g/mol
Exact Mass371.03
IUPAC Name[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate
SMILESCC(=O)ON1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O
InChIInChI=1S/C18H13NO4S2/c1-12(20)23-19-17(21)15(24-13-8-4-2-5-9-13)16(18(19)22)25-14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyMRSAFEMAZBLLKS-UHFFFAOYSA-N
XLogP3.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate?
The IUPAC name of [2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate (CID 175038836) is [2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate.
What is the SMILES notation for [2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate?
The canonical SMILES for [2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate is CC(=O)ON1C(=O)C(Sc2ccccc2)=C(Sc2ccccc2)C1=O.
What is the InChIKey of [2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate?
The InChIKey is MRSAFEMAZBLLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S2/c1-12(20)23-19-17(21)15(24-13-8-4-2-5-9-13)16(18(19)22)25-14-10-6-3-7-11-14/h2-11H,1H3.
What are the key properties of [2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate?
[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate has a molecular weight of 371.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl] acetate is sourced from PubChem (CID 175038836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).