4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid

C12H11FN2O4S — CID 80556369

IUPAC4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(F)c(SCC(=O)N2CCNC2=O)c1
InChIInChI=1S/C12H11FN2O4S/c13-8-2-1-7(11(17)18)5-9(8)20-6-10(16)15-4-3-14-12(15)19/h1-2,5H,3-4,6H2,(H,14,19)(H,17,18)
InChIKeyKCZQUEXZTBTINK-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.17
Rot. Bonds4

About 4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid

4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid (PubChem CID 80556369) has the molecular formula C12H11FN2O4S and a molecular weight of 298.29 g/mol. Its IUPAC name is 4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid
PubChem CID80556369
Molecular FormulaC12H11FN2O4S
Molecular Weight298.29 g/mol
Exact Mass298.04
IUPAC Name4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(F)c(SCC(=O)N2CCNC2=O)c1
InChIInChI=1S/C12H11FN2O4S/c13-8-2-1-7(11(17)18)5-9(8)20-6-10(16)15-4-3-14-12(15)19/h1-2,5H,3-4,6H2,(H,14,19)(H,17,18)
InChIKeyKCZQUEXZTBTINK-UHFFFAOYSA-N
XLogP1.17
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Fluoro-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
CID 43140855
5-[2-(Ethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43140860
5-[2-(Cyanomethylamino)-2-oxoethyl]sulfonyl-2-fluorobenzoic acid
CID 43140872
2-Fluoro-5-[2-(2-oxoimidazolidin-1-yl)ethylsulfonyl]benzoic acid
CID 43140875
4-Fluoro-3-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid
CID 43140887
4-Fluoro-3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
CID 43140898
3-[2-(Carbamoylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43140901
5-[1-(Ethylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid
CID 43323565
5-[1-(Carbamoylamino)-1-oxopropan-2-yl]sulfonyl-2-fluorobenzoic acid
CID 43323567
2-Fluoro-5-[1-oxo-1-(propylamino)propan-2-yl]sulfonylbenzoic acid
CID 43323568
2-Fluoro-5-[1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfonylbenzoic acid
CID 43323569
2-Fluoro-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbenzoic acid
CID 43323596

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid?
The IUPAC name of 4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid (CID 80556369) is 4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid?
The canonical SMILES for 4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid is O=C(O)c1ccc(F)c(SCC(=O)N2CCNC2=O)c1.
What is the InChIKey of 4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid?
The InChIKey is KCZQUEXZTBTINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4S/c13-8-2-1-7(11(17)18)5-9(8)20-6-10(16)15-4-3-14-12(15)19/h1-2,5H,3-4,6H2,(H,14,19)(H,17,18).
What are the key properties of 4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid?
4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid has a molecular weight of 298.29 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylbenzoic acid is sourced from PubChem (CID 80556369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).