ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate

C24H28N4O4S2 — CID 144948148

IUPACethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1ccc(Oc2cc(C(=O)NCCS(C)=O)ccc2CN2CCCC2=O)cc1
InChIInChI=1S/C24H28N4O4S2/c1-16(25)33-23(26)17-7-9-20(10-8-17)32-21-14-18(24(30)27-11-13-34(2)31)5-6-19(21)15-28-12-3-4-22(28)29/h5-10,14,25-26H,3-4,11-13,15H2,1-2H3,(H,27,30)/b25-16+,26-23-
InChIKeyFJAXRMNEZPTPCF-IYLGLBRYSA-N
MW500.65 g/mol
LogP3.77
Rot. Bonds9

About ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate

ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate (PubChem CID 144948148) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate.

Molecular Properties

Compound Nameethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
PubChem CID144948148
Molecular FormulaC24H28N4O4S2
Molecular Weight500.65 g/mol
Exact Mass500.16
IUPAC Nameethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1ccc(Oc2cc(C(=O)NCCS(C)=O)ccc2CN2CCCC2=O)cc1
InChIInChI=1S/C24H28N4O4S2/c1-16(25)33-23(26)17-7-9-20(10-8-17)32-21-14-18(24(30)27-11-13-34(2)31)5-6-19(21)15-28-12-3-4-22(28)29/h5-10,14,25-26H,3-4,11-13,15H2,1-2H3,(H,27,30)/b25-16+,26-23-
InChIKeyFJAXRMNEZPTPCF-IYLGLBRYSA-N
XLogP3.77
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The IUPAC name of ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate (CID 144948148) is ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate.
What is the SMILES notation for ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The canonical SMILES for ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate is [H]/N=C(\S/C(C)=N/[H])c1ccc(Oc2cc(C(=O)NCCS(C)=O)ccc2CN2CCCC2=O)cc1.
What is the InChIKey of ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
The InChIKey is FJAXRMNEZPTPCF-IYLGLBRYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-16(25)33-23(26)17-7-9-20(10-8-17)32-21-14-18(24(30)27-11-13-34(2)31)5-6-19(21)15-28-12-3-4-22(28)29/h5-10,14,25-26H,3-4,11-13,15H2,1-2H3,(H,27,30)/b25-16+,26-23-.
What are the key properties of ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate?
ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate has a molecular weight of 500.65 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 4-[5-(2-methylsulfinylethylcarbamoyl)-2-[(2-oxopyrrolidin-1-yl)methyl]phenoxy]benzenecarboximidothioate is sourced from PubChem (CID 144948148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).