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

C20H17NO4S — CID 57219762

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate
SMILESC=Cc1ccc(C(S)c2ccccc2C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C20H17NO4S/c1-2-13-7-9-14(10-8-13)19(26)15-5-3-4-6-16(15)20(24)25-21-17(22)11-12-18(21)23/h2-12,19,22-23,26H,1H2
InChIKeyGOVCGDZSYBNDTF-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.83
Rot. Bonds5

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

(2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate (PubChem CID 57219762) 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)-sulfanylmethyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate
PubChem CID57219762
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate
SMILESC=Cc1ccc(C(S)c2ccccc2C(=O)On2c(O)ccc2O)cc1
InChIInChI=1S/C20H17NO4S/c1-2-13-7-9-14(10-8-13)19(26)15-5-3-4-6-16(15)20(24)25-21-17(22)11-12-18(21)23/h2-12,19,22-23,26H,1H2
InChIKeyGOVCGDZSYBNDTF-UHFFFAOYSA-N
XLogP3.83
TPSA71.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate (CID 57219762) is (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate is C=Cc1ccc(C(S)c2ccccc2C(=O)On2c(O)ccc2O)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate?
The InChIKey is GOVCGDZSYBNDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-2-13-7-9-14(10-8-13)19(26)15-5-3-4-6-16(15)20(24)25-21-17(22)11-12-18(21)23/h2-12,19,22-23,26H,1H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 2-[(4-ethenylphenyl)-sulfanylmethyl]benzoate has a molecular weight of 367.43 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 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)-sulfanylmethyl]benzoate is sourced from PubChem (CID 57219762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).