[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C20H21FN2O5S — CID 46695643

IUPAC[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1F
InChIInChI=1S/C20H21FN2O5S/c1-13-7-8-16(12-18(13)21)22-19(24)14(2)28-20(25)15-5-3-6-17(11-15)23-9-4-10-29(23,26)27/h3,5-8,11-12,14H,4,9-10H2,1-2H3,(H,22,24)
InChIKeyCVNLPQUDNUSSCM-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.86
Rot. Bonds5

About [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 46695643) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID46695643
Molecular FormulaC20H21FN2O5S
Molecular Weight420.46 g/mol
Exact Mass420.12
IUPAC Name[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCc1ccc(NC(=O)C(C)OC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1F
InChIInChI=1S/C20H21FN2O5S/c1-13-7-8-16(12-18(13)21)22-19(24)14(2)28-20(25)15-5-3-6-17(11-15)23-9-4-10-29(23,26)27/h3,5-8,11-12,14H,4,9-10H2,1-2H3,(H,22,24)
InChIKeyCVNLPQUDNUSSCM-UHFFFAOYSA-N
XLogP2.86
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46696009
(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695655
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508447
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 46617045
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442585
N-(3,4-difluorophenyl)-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 7686052
(2R)-2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]propanamide
CID 119289907
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508626
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386558
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 8740786
2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-methoxypropanamide
CID 120985942
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 46695643) is [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is Cc1ccc(NC(=O)C(C)OC(=O)c2cccc(N3CCCS3(=O)=O)c2)cc1F.
What is the InChIKey of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is CVNLPQUDNUSSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-13-7-8-16(12-18(13)21)22-19(24)14(2)28-20(25)15-5-3-6-17(11-15)23-9-4-10-29(23,26)27/h3,5-8,11-12,14H,4,9-10H2,1-2H3,(H,22,24).
What are the key properties of [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 420.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 46695643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).