methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

C20H19N3O4S — CID 4216167

IUPACmethyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC/N=C(\Nc1ccccc1)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C20H19N3O4S/c1-21-20(22-14-6-4-3-5-7-14)28-16-12-17(24)23(18(16)25)15-10-8-13(9-11-15)19(26)27-2/h3-11,16H,12H2,1-2H3,(H,21,22)
InChIKeyRALZOJTYNVGMPE-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.94
Rot. Bonds4

About methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 4216167) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID4216167
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Namemethyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESC/N=C(\Nc1ccccc1)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O
InChIInChI=1S/C20H19N3O4S/c1-21-20(22-14-6-4-3-5-7-14)28-16-12-17(24)23(18(16)25)15-10-8-13(9-11-15)19(26)27-2/h3-11,16H,12H2,1-2H3,(H,21,22)
InChIKeyRALZOJTYNVGMPE-UHFFFAOYSA-N
XLogP2.94
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 4216167) is methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is C/N=C(\Nc1ccccc1)SC1CC(=O)N(c2ccc(C(=O)OC)cc2)C1=O.
What is the InChIKey of methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is RALZOJTYNVGMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-21-20(22-14-6-4-3-5-7-14)28-16-12-17(24)23(18(16)25)15-10-8-13(9-11-15)19(26)27-2/h3-11,16H,12H2,1-2H3,(H,21,22).
What are the key properties of methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 397.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(N'-methyl-N-phenylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 4216167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).