3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C14H14ClNO4S — CID 2978519

IUPAC3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCc1cc(Cl)ccc1N1C(=O)CC(SCCC(=O)O)C1=O
InChIInChI=1S/C14H14ClNO4S/c1-8-6-9(15)2-3-10(8)16-12(17)7-11(14(16)20)21-5-4-13(18)19/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)
InChIKeyZUUHSRDHLDHLNT-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.49
Rot. Bonds5

About 3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 2978519) has the molecular formula C14H14ClNO4S and a molecular weight of 327.79 g/mol. Its IUPAC name is 3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID2978519
Molecular FormulaC14H14ClNO4S
Molecular Weight327.79 g/mol
Exact Mass327.03
IUPAC Name3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCc1cc(Cl)ccc1N1C(=O)CC(SCCC(=O)O)C1=O
InChIInChI=1S/C14H14ClNO4S/c1-8-6-9(15)2-3-10(8)16-12(17)7-11(14(16)20)21-5-4-13(18)19/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)
InChIKeyZUUHSRDHLDHLNT-UHFFFAOYSA-N
XLogP2.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 2978519) is 3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is Cc1cc(Cl)ccc1N1C(=O)CC(SCCC(=O)O)C1=O.
What is the InChIKey of 3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is ZUUHSRDHLDHLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4S/c1-8-6-9(15)2-3-10(8)16-12(17)7-11(14(16)20)21-5-4-13(18)19/h2-3,6,11H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 327.79 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 2978519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).