methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate

C21H24N4O4S — CID 22098708

IUPACmethyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)OC)cc3)C2=O)c(S(C)=O)c1
InChIInChI=1S/C21H24N4O4S/c1-29-19(26)10-5-14-3-7-16(8-4-14)24-11-12-25(21(24)27)17-9-6-15(20(22)23)13-18(17)30(2)28/h3-4,6-9,13H,5,10-12H2,1-2H3,(H3,22,23)
InChIKeyQKFJBLNKZTZBAH-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.26
Rot. Bonds7

About methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate

methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate (PubChem CID 22098708) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
PubChem CID22098708
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Namemethyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)OC)cc3)C2=O)c(S(C)=O)c1
InChIInChI=1S/C21H24N4O4S/c1-29-19(26)10-5-14-3-7-16(8-4-14)24-11-12-25(21(24)27)17-9-6-15(20(22)23)13-18(17)30(2)28/h3-4,6-9,13H,5,10-12H2,1-2H3,(H3,22,23)
InChIKeyQKFJBLNKZTZBAH-UHFFFAOYSA-N
XLogP2.26
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.26
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'}

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Related Compounds

methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-fluorophenyl]propanoate
CID 22098302
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3-methoxyphenyl]propanoate
CID 22098543
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098520
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149
2-phenylethyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 22098594
methyl 3-[4-[3-(4-carbamimidoylphenyl)-5-methyl-2-oxoimidazolidin-1-yl]phenyl]propanoate;hydrochloride
CID 139631324
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]phenyl]propanoate
CID 18991091
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
methyl 3-[4-[3-[4-[N-(2-methylpropanoyl)carbamimidoyl]phenyl]-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 152747057
methyl 3-[4-[1-(4-carbamimidoylphenyl)-2,4-dioxopyrrolidin-3-yl]phenyl]propanoate
CID 57083346
methyl 3-[4-[1-(4-carbamimidoylphenyl)-3-methyl-2-oxoimidazolidin-4-yl]phenyl]propanoate
CID 19032637

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate (CID 22098708) is methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate is [H]/N=C(\N)c1ccc(N2CCN(c3ccc(CCC(=O)OC)cc3)C2=O)c(S(C)=O)c1.
What is the InChIKey of methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
The InChIKey is QKFJBLNKZTZBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-29-19(26)10-5-14-3-7-16(8-4-14)24-11-12-25(21(24)27)17-9-6-15(20(22)23)13-18(17)30(2)28/h3-4,6-9,13H,5,10-12H2,1-2H3,(H3,22,23).
What are the key properties of methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate?
methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate has a molecular weight of 428.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-carbamimidoyl-2-methylsulfinylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate is sourced from PubChem (CID 22098708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).