1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione

C12H9ClN2O4S — CID 17431428

IUPAC1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
SMILESC=CCN1C(=O)C(=O)N(CC(=O)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C12H9ClN2O4S/c1-2-5-14-10(17)11(18)15(12(14)19)6-7(16)8-3-4-9(13)20-8/h2-4H,1,5-6H2
InChIKeyXCGOTINIPUUGMP-UHFFFAOYSA-N
MW312.73 g/mol
LogP1.56
Rot. Bonds5

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

1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione (PubChem CID 17431428) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
PubChem CID17431428
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
SMILESC=CCN1C(=O)C(=O)N(CC(=O)c2ccc(Cl)s2)C1=O
InChIInChI=1S/C12H9ClN2O4S/c1-2-5-14-10(17)11(18)15(12(14)19)6-7(16)8-3-4-9(13)20-8/h2-4H,1,5-6H2
InChIKeyXCGOTINIPUUGMP-UHFFFAOYSA-N
XLogP1.56
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 51.56
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'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylimidazolidine-2,4,5-trione?
The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione (CID 17431428) is 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione?
The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione is C=CCN1C(=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-prop-2-enylimidazolidine-2,4,5-trione?
The InChIKey is XCGOTINIPUUGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c1-2-5-14-10(17)11(18)15(12(14)19)6-7(16)8-3-4-9(13)20-8/h2-4H,1,5-6H2.
What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione?
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione has a molecular weight of 312.73 g/mol, XLogP of 1.56, 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-prop-2-enylimidazolidine-2,4,5-trione is sourced from PubChem (CID 17431428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).