methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

C19H17NO4S — CID 3365451

IUPACmethyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC1CC(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C19H17NO4S/c1-12-6-5-7-13(10-12)20-17(21)11-16(18(20)22)25-15-9-4-3-8-14(15)19(23)24-2/h3-10,16H,11H2,1-2H3
InChIKeyDJPGPNCQSQEWMW-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate

methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (PubChem CID 3365451) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
PubChem CID3365451
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Namemethyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1SC1CC(=O)N(c2cccc(C)c2)C1=O
InChIInChI=1S/C19H17NO4S/c1-12-6-5-7-13(10-12)20-17(21)11-16(18(20)22)25-15-9-4-3-8-14(15)19(23)24-2/h3-10,16H,11H2,1-2H3
InChIKeyDJPGPNCQSQEWMW-UHFFFAOYSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate (CID 3365451) is methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is COC(=O)c1ccccc1SC1CC(=O)N(c2cccc(C)c2)C1=O.
What is the InChIKey of methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
The InChIKey is DJPGPNCQSQEWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-12-6-5-7-13(10-12)20-17(21)11-16(18(20)22)25-15-9-4-3-8-14(15)19(23)24-2/h3-10,16H,11H2,1-2H3.
What are the key properties of methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate?
methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate has a molecular weight of 355.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate is sourced from PubChem (CID 3365451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).