(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium

C17H17ClN3O3S+ — CID 9171974

IUPAC(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
SMILESC[NH+](Cc1ccc(Cl)s1)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H16ClN3O3S/c1-19(10-13-7-8-14(18)25-13)11-21-16(23)15(22)20(17(21)24)9-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/p+1
InChIKeyZOTLJCATDTUXIK-UHFFFAOYSA-O
MW378.86 g/mol
LogP1.36
Rot. Bonds6

About (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium

(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium (PubChem CID 9171974) has the molecular formula C17H17ClN3O3S+ and a molecular weight of 378.86 g/mol. Its IUPAC name is (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
PubChem CID9171974
Molecular FormulaC17H17ClN3O3S+
Molecular Weight378.86 g/mol
Exact Mass378.07
IUPAC Name(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium
SMILESC[NH+](Cc1ccc(Cl)s1)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C17H16ClN3O3S/c1-19(10-13-7-8-14(18)25-13)11-21-16(23)15(22)20(17(21)24)9-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/p+1
InChIKeyZOTLJCATDTUXIK-UHFFFAOYSA-O
XLogP1.36
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The IUPAC name of (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium (CID 9171974) is (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium.
What is the SMILES notation for (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The canonical SMILES for (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium is C[NH+](Cc1ccc(Cl)s1)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
The InChIKey is ZOTLJCATDTUXIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16ClN3O3S/c1-19(10-13-7-8-14(18)25-13)11-21-16(23)15(22)20(17(21)24)9-12-5-3-2-4-6-12/h2-8H,9-11H2,1H3/p+1.
What are the key properties of (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium?
(3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium has a molecular weight of 378.86 g/mol, XLogP of 1.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2,4,5-trioxoimidazolidin-1-yl)methyl-[(5-chlorothiophen-2-yl)methyl]-methylazanium is sourced from PubChem (CID 9171974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).