(2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate

C20H17NO4S — CID 57279201

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate
SMILESC=Cc1ccc(CSc2ccccc2C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C20H17NO4S/c1-2-14-7-9-15(10-8-14)13-26-17-6-4-3-5-16(17)20(24)25-21-18(22)11-12-19(21)23/h2-12,22-23H,1,13H2
InChIKeyWFGWRJJYRUZHKD-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.10
Rot. Bonds6

About (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate (PubChem CID 57279201) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate
PubChem CID57279201
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate
SMILESC=Cc1ccc(CSc2ccccc2C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C20H17NO4S/c1-2-14-7-9-15(10-8-14)13-26-17-6-4-3-5-16(17)20(24)25-21-18(22)11-12-19(21)23/h2-12,22-23H,1,13H2
InChIKeyWFGWRJJYRUZHKD-UHFFFAOYSA-N
XLogP4.10
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate (CID 57279201) is (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate is C=Cc1ccc(CSc2ccccc2C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate?
The InChIKey is WFGWRJJYRUZHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-2-14-7-9-15(10-8-14)13-26-17-6-4-3-5-16(17)20(24)25-21-18(22)11-12-19(21)23/h2-12,22-23H,1,13H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate has a molecular weight of 367.43 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)methylsulfanyl]benzoate is sourced from PubChem (CID 57279201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).