1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione

C13H13ClN2O4S — CID 2661298

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
SMILESCC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C13H13ClN2O4S/c1-7(2)5-15-11(18)12(19)16(13(15)20)6-8(17)9-3-4-10(14)21-9/h3-4,7H,5-6H2,1-2H3
InChIKeyHORZTHHNKSIIPH-UHFFFAOYSA-N
MW328.78 g/mol
LogP2.03
Rot. Bonds5

About 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione

1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione (PubChem CID 2661298) has the molecular formula C13H13ClN2O4S and a molecular weight of 328.78 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
PubChem CID2661298
Molecular FormulaC13H13ClN2O4S
Molecular Weight328.78 g/mol
Exact Mass328.03
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
SMILESCC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C13H13ClN2O4S/c1-7(2)5-15-11(18)12(19)16(13(15)20)6-8(17)9-3-4-10(14)21-9/h3-4,7H,5-6H2,1-2H3
InChIKeyHORZTHHNKSIIPH-UHFFFAOYSA-N
XLogP2.03
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.78
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione (CID 2661298) is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione is CC(C)CN1C(=O)C(=O)N(CC(=O)c2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The InChIKey is HORZTHHNKSIIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4S/c1-7(2)5-15-11(18)12(19)16(13(15)20)6-8(17)9-3-4-10(14)21-9/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione has a molecular weight of 328.78 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 2661298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).