ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate

C20H29FN2O4S — CID 7499435

IUPACethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate
SMILESCCOC(=O)[C@@H](C)N(CCCOC)CC(=O)N1CCS[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H29FN2O4S/c1-4-27-20(25)15(2)22(10-5-12-26-3)14-18(24)23-11-13-28-19(23)16-6-8-17(21)9-7-16/h6-9,15,19H,4-5,10-14H2,1-3H3/t15-,19+/m1/s1
InChIKeyGTNJSFSOCSVVCT-BEFAXECRSA-N
MW412.53 g/mol
LogP2.69
Rot. Bonds10

About ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate

ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate (PubChem CID 7499435) has the molecular formula C20H29FN2O4S and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate
PubChem CID7499435
Molecular FormulaC20H29FN2O4S
Molecular Weight412.53 g/mol
Exact Mass412.18
IUPAC Nameethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate
SMILESCCOC(=O)[C@@H](C)N(CCCOC)CC(=O)N1CCS[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H29FN2O4S/c1-4-27-20(25)15(2)22(10-5-12-26-3)14-18(24)23-11-13-28-19(23)16-6-8-17(21)9-7-16/h6-9,15,19H,4-5,10-14H2,1-3H3/t15-,19+/m1/s1
InChIKeyGTNJSFSOCSVVCT-BEFAXECRSA-N
XLogP2.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate
CID 7361479
benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate
CID 93116698
methyl 2-[[2-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]propanoate
CID 42796946
(4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium
CID 7405956
2-[butyl-[(4-fluorophenyl)methyl]amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7431752
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]octan-1-one
CID 4163378
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]nonan-1-one
CID 5237084
2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-propan-2-ylamino]-N,N-bis(prop-2-enyl)acetamide
CID 7396428
2-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7495110
2-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-1-[(2R)-2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 93116678
[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-[(2R)-1-methoxy-1-oxopropan-2-yl]-methylazanium
CID 11899766
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[methyl-[(2-methylphenyl)methyl]amino]ethanone
CID 42796952

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate?
The IUPAC name of ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate (CID 7499435) is ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate?
The canonical SMILES for ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate is CCOC(=O)[C@@H](C)N(CCCOC)CC(=O)N1CCS[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate?
The InChIKey is GTNJSFSOCSVVCT-BEFAXECRSA-N. The full InChI is InChI=1S/C20H29FN2O4S/c1-4-27-20(25)15(2)22(10-5-12-26-3)14-18(24)23-11-13-28-19(23)16-6-8-17(21)9-7-16/h6-9,15,19H,4-5,10-14H2,1-3H3/t15-,19+/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate?
ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate has a molecular weight of 412.53 g/mol, XLogP of 2.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate is sourced from PubChem (CID 7499435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).