benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate

C24H29FN2O4S — CID 93116698

IUPACbenzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate
SMILESCOCCCN(CC(=O)OCc1ccccc1)CC(=O)N1CCS[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H29FN2O4S/c1-30-14-5-12-26(17-23(29)31-18-19-6-3-2-4-7-19)16-22(28)27-13-15-32-24(27)20-8-10-21(25)11-9-20/h2-4,6-11,24H,5,12-18H2,1H3/t24-/m1/s1
InChIKeyINLSCKBZRKYGLB-XMMPIXPASA-N
MW460.57 g/mol
LogP3.48
Rot. Bonds11

About benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate

benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate (PubChem CID 93116698) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate
PubChem CID93116698
Molecular FormulaC24H29FN2O4S
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC Namebenzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate
SMILESCOCCCN(CC(=O)OCc1ccccc1)CC(=O)N1CCS[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H29FN2O4S/c1-30-14-5-12-26(17-23(29)31-18-19-6-3-2-4-7-19)16-22(28)27-13-15-32-24(27)20-8-10-21(25)11-9-20/h2-4,6-11,24H,5,12-18H2,1H3/t24-/m1/s1
InChIKeyINLSCKBZRKYGLB-XMMPIXPASA-N
XLogP3.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate with MolForge

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Related Compounds

ethyl (2R)-2-[[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]propanoate
CID 7499435
2-[(2-fluorophenyl)methyl-(3-methoxypropyl)amino]-1-[(2R)-2-(4-methoxyphenyl)-1,3-thiazolidin-3-yl]ethanone
CID 93116678
2-[butyl-[(4-fluorophenyl)methyl]amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7431752
ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate
CID 7361479
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-[(3-chlorophenyl)methyl-(2-methylpropyl)amino]-1-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]ethanone
CID 7418911
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
1-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-[methyl-[(2-methylphenyl)methyl]amino]ethanone
CID 42796952
1-[(2S)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7263285
1-[(2R)-2-(4-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]pentan-1-one
CID 7263286

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate?
The IUPAC name of benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate (CID 93116698) is benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate.
What is the SMILES notation for benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate?
The canonical SMILES for benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate is COCCCN(CC(=O)OCc1ccccc1)CC(=O)N1CCS[C@@H]1c1ccc(F)cc1.
What is the InChIKey of benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate?
The InChIKey is INLSCKBZRKYGLB-XMMPIXPASA-N. The full InChI is InChI=1S/C24H29FN2O4S/c1-30-14-5-12-26(17-23(29)31-18-19-6-3-2-4-7-19)16-22(28)27-13-15-32-24(27)20-8-10-21(25)11-9-20/h2-4,6-11,24H,5,12-18H2,1H3/t24-/m1/s1.
What are the key properties of benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate?
benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate has a molecular weight of 460.57 g/mol, XLogP of 3.48, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate is sourced from PubChem (CID 93116698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).