1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione

C12H10Cl2N2O4S — CID 9375343

IUPAC1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(CC(=O)c2cc(Cl)sc2Cl)C1=O
InChIInChI=1S/C12H10Cl2N2O4S/c1-5(2)16-11(19)10(18)15(12(16)20)4-7(17)6-3-8(13)21-9(6)14/h3,5H,4H2,1-2H3
InChIKeyMJMXDZJWLJPLGK-UHFFFAOYSA-N
MW349.20 g/mol
LogP2.44
Rot. Bonds4

About 1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione

1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione (PubChem CID 9375343) has the molecular formula C12H10Cl2N2O4S and a molecular weight of 349.20 g/mol. Its IUPAC name is 1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
PubChem CID9375343
Molecular FormulaC12H10Cl2N2O4S
Molecular Weight349.20 g/mol
Exact Mass347.97
IUPAC Name1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
SMILESCC(C)N1C(=O)C(=O)N(CC(=O)c2cc(Cl)sc2Cl)C1=O
InChIInChI=1S/C12H10Cl2N2O4S/c1-5(2)16-11(19)10(18)15(12(16)20)4-7(17)6-3-8(13)21-9(6)14/h3,5H,4H2,1-2H3
InChIKeyMJMXDZJWLJPLGK-UHFFFAOYSA-N
XLogP2.44
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 52.44
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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Related Compounds

3-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-5,5-diethylimidazolidine-2,4-dione
CID 2416925
3-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 4028749
1-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 2661298
1-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-3-cyclopentylimidazolidine-2,4,5-trione
CID 2661441
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1R,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800682
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1R,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800683
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2R)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800684
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-[(1S,2S)-2-methylcyclohexyl]imidazolidine-2,4,5-trione
CID 7800685
1-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 7824286
1-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7976071
1-[2-(5-Chlorothiophen-2-yl)-2-oxoethyl]-3-propylimidazolidine-2,4,5-trione
CID 8626281
1-[2-(2,5-Dichlorothiophen-3-yl)-2-oxoethyl]pyrrolidine-2,5-dione
CID 9373119

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione (CID 9375343) is 1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione is CC(C)N1C(=O)C(=O)N(CC(=O)c2cc(Cl)sc2Cl)C1=O.
What is the InChIKey of 1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
The InChIKey is MJMXDZJWLJPLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2O4S/c1-5(2)16-11(19)10(18)15(12(16)20)4-7(17)6-3-8(13)21-9(6)14/h3,5H,4H2,1-2H3.
What are the key properties of 1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione?
1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione has a molecular weight of 349.20 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dichlorothiophen-3-yl)-2-oxoethyl]-3-propan-2-ylimidazolidine-2,4,5-trione is sourced from PubChem (CID 9375343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).