3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

C14H15N3O4S — CID 59268386

IUPAC3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESC/N=C(\NC)SC1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C14H15N3O4S/c1-15-14(16-2)22-10-7-11(18)17(12(10)19)9-5-3-4-8(6-9)13(20)21/h3-6,10H,7H2,1-2H3,(H,15,16)(H,20,21)
InChIKeyUQHILZYUERPLEP-UHFFFAOYSA-N
MW321.36 g/mol
LogP0.96
Rot. Bonds3

About 3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid

3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (PubChem CID 59268386) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
PubChem CID59268386
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
SMILESC/N=C(\NC)SC1CC(=O)N(c2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C14H15N3O4S/c1-15-14(16-2)22-10-7-11(18)17(12(10)19)9-5-3-4-8(6-9)13(20)21/h3-6,10H,7H2,1-2H3,(H,15,16)(H,20,21)
InChIKeyUQHILZYUERPLEP-UHFFFAOYSA-N
XLogP0.96
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid (CID 59268386) is 3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is C/N=C(\NC)SC1CC(=O)N(c2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
The InChIKey is UQHILZYUERPLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-15-14(16-2)22-10-7-11(18)17(12(10)19)9-5-3-4-8(6-9)13(20)21/h3-6,10H,7H2,1-2H3,(H,15,16)(H,20,21).
What are the key properties of 3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid?
3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid has a molecular weight of 321.36 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(N,N'-dimethylcarbamimidoyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 59268386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).