2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid

C22H23ClN2O4S — CID 23505494

IUPAC2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
SMILESCN1C(=O)N(CC(CSc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C22H23ClN2O4S/c1-22(2)20(28)25(21(29)24(22)3)12-16(19(26)27)13-30-18-10-6-15(7-11-18)14-4-8-17(23)9-5-14/h4-11,16H,12-13H2,1-3H3,(H,26,27)
InChIKeySZRQOENVDSUIAX-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.47
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid

2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid (PubChem CID 23505494) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
PubChem CID23505494
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
SMILESCN1C(=O)N(CC(CSc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C22H23ClN2O4S/c1-22(2)20(28)25(21(29)24(22)3)12-16(19(26)27)13-30-18-10-6-15(7-11-18)14-4-8-17(23)9-5-14/h4-11,16H,12-13H2,1-3H3,(H,26,27)
InChIKeySZRQOENVDSUIAX-UHFFFAOYSA-N
XLogP4.47
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid (CID 23505494) is 2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid is CN1C(=O)N(CC(CSc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)C(=O)C1(C)C.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The InChIKey is SZRQOENVDSUIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-22(2)20(28)25(21(29)24(22)3)12-16(19(26)27)13-30-18-10-6-15(7-11-18)14-4-8-17(23)9-5-14/h4-11,16H,12-13H2,1-3H3,(H,26,27).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid has a molecular weight of 446.96 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]sulfanylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid is sourced from PubChem (CID 23505494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).