2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid

C15H18N2O4S — CID 18801819

IUPAC2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid
SMILESCOCCCN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)O
InChIInChI=1S/C15H18N2O4S/c1-21-9-5-8-16-12(10-13(18)19)14(20)17(15(16)22)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,18,19)
InChIKeyIWRQGAWWJMUGFP-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.50
Rot. Bonds7

About 2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid

2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid (PubChem CID 18801819) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid
PubChem CID18801819
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid
SMILESCOCCCN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)O
InChIInChI=1S/C15H18N2O4S/c1-21-9-5-8-16-12(10-13(18)19)14(20)17(15(16)22)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,18,19)
InChIKeyIWRQGAWWJMUGFP-UHFFFAOYSA-N
XLogP1.50
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The IUPAC name of 2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid (CID 18801819) is 2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid is COCCCN1C(=S)N(c2ccccc2)C(=O)C1CC(=O)O.
What is the InChIKey of 2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The InChIKey is IWRQGAWWJMUGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-21-9-5-8-16-12(10-13(18)19)14(20)17(15(16)22)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,18,19).
What are the key properties of 2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid?
2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid has a molecular weight of 322.39 g/mol, XLogP of 1.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxypropyl)-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetic acid is sourced from PubChem (CID 18801819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).