1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine

C24H31F2N3O2S2 — CID 143724129

IUPAC1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine
SMILESCC(=O)C1SCCN1C(=O)CC(N)Cc1cc(F)c(C)cc1F.CCc1ccc(SN)cc1
InChIInChI=1S/C16H20F2N2O2S.C8H11NS/c1-9-5-14(18)11(7-13(9)17)6-12(19)8-15(22)20-3-4-23-16(20)10(2)21;1-2-7-3-5-8(10-9)6-4-7/h5,7,12,16H,3-4,6,8,19H2,1-2H3;3-6H,2,9H2,1H3
InChIKeyRGNBKXSWSYMZEB-UHFFFAOYSA-N
MW495.66 g/mol
LogP4.24
Rot. Bonds7

About 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine

1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine (PubChem CID 143724129) has the molecular formula C24H31F2N3O2S2 and a molecular weight of 495.66 g/mol. Its IUPAC name is 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine.

Molecular Properties

Compound Name1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine
PubChem CID143724129
Molecular FormulaC24H31F2N3O2S2
Molecular Weight495.66 g/mol
Exact Mass495.18
IUPAC Name1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine
SMILESCC(=O)C1SCCN1C(=O)CC(N)Cc1cc(F)c(C)cc1F.CCc1ccc(SN)cc1
InChIInChI=1S/C16H20F2N2O2S.C8H11NS/c1-9-5-14(18)11(7-13(9)17)6-12(19)8-15(22)20-3-4-23-16(20)10(2)21;1-2-7-3-5-8(10-9)6-4-7/h5,7,12,16H,3-4,6,8,19H2,1-2H3;3-6H,2,9H2,1H3
InChIKeyRGNBKXSWSYMZEB-UHFFFAOYSA-N
XLogP4.24
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4,5-trifluorophenyl)butan-1-one;2-(4-ethylphenoxy)propanoic acid
CID 143724027
1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,4-difluorophenyl)butan-1-one
CID 143724052
3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[(4-methylphenyl)methyl]-1,3-thiazolidine-2-carboxamide
CID 143723966
4-[[[(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride
CID 162326025
ethyl 2-[4-[[[(2R)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]anilino]acetate
CID 143724101
ethyl 2-[4-[[[3-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate
CID 68713557
ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]propanoate;hydrochloride
CID 25055307
ethyl 2-[4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]phenoxy]-3-methylbutanoate;hydrochloride
CID 53325324
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(furan-3-ylmethyl)-1,3-thiazolidine-2-carboxamide
CID 25057648
2-[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 67055194
3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-sulfamoylphenyl)-1,3-thiazolidine-2-carboxamide;hydrochloride
CID 25057657
(2S)-3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]methyl]-1,3-thiazolidine-2-carboxamide
CID 57498652

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine?
The IUPAC name of 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine (CID 143724129) is 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine.
What is the SMILES notation for 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine?
The canonical SMILES for 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine is CC(=O)C1SCCN1C(=O)CC(N)Cc1cc(F)c(C)cc1F.CCc1ccc(SN)cc1.
What is the InChIKey of 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine?
The InChIKey is RGNBKXSWSYMZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2S.C8H11NS/c1-9-5-14(18)11(7-13(9)17)6-12(19)8-15(22)20-3-4-23-16(20)10(2)21;1-2-7-3-5-8(10-9)6-4-7/h5,7,12,16H,3-4,6,8,19H2,1-2H3;3-6H,2,9H2,1H3.
What are the key properties of 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine?
1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine has a molecular weight of 495.66 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetyl-1,3-thiazolidin-3-yl)-3-amino-4-(2,5-difluoro-4-methylphenyl)butan-1-one;S-(4-ethylphenyl)thiohydroxylamine is sourced from PubChem (CID 143724129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).