5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid

C16H21FN2O5S — CID 119127765

IUPAC5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(F)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C16H21FN2O5S/c1-16(2,10-15(21)22)9-14(20)18-11-4-5-12(17)13(8-11)19-6-3-7-25(19,23)24/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyHVELCXRCCGOFRB-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.20
Rot. Bonds6

About 5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid

5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 119127765) has the molecular formula C16H21FN2O5S and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID119127765
Molecular FormulaC16H21FN2O5S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)Nc1ccc(F)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C16H21FN2O5S/c1-16(2,10-15(21)22)9-14(20)18-11-4-5-12(17)13(8-11)19-6-3-7-25(19,23)24/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyHVELCXRCCGOFRB-UHFFFAOYSA-N
XLogP2.20
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]-2-methylfuran-3-carboxamide
CID 56785200
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluorophenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119318237
2-(4-chlorophenyl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]acetamide
CID 112505906
5-(4-chloroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 2732371
4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid
CID 122085450
2-(cyclopropylmethylamino)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]acetamide
CID 119798756
(2S)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-N-prop-2-enylpropanamide
CID 95255170
2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-2-methylpentanamide
CID 119798780
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoro-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 167796792
5-(3,5-difluoroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 60699322
4-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]pentanamide
CID 120563198
2-[4-[[2-(1,1-dioxo-1,2-thiazolidin-2-yl)acetyl]amino]-2-fluorophenyl]acetic acid
CID 122109803

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid (CID 119127765) is 5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)Nc1ccc(F)c(N2CCCS2(=O)=O)c1.
What is the InChIKey of 5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is HVELCXRCCGOFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5S/c1-16(2,10-15(21)22)9-14(20)18-11-4-5-12(17)13(8-11)19-6-3-7-25(19,23)24/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid?
5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 372.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-fluoroanilino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 119127765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).