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

C20H29FN2O3S — CID 7361479

IUPACethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate
SMILESCCCCN(CC(=O)N1CCS[C@H]1c1ccc(F)cc1)[C@@H](C)C(=O)OCC
InChIInChI=1S/C20H29FN2O3S/c1-4-6-11-22(15(3)20(25)26-5-2)14-18(24)23-12-13-27-19(23)16-7-9-17(21)10-8-16/h7-10,15,19H,4-6,11-14H2,1-3H3/t15-,19-/m0/s1
InChIKeyCOULUVCKCSEGAX-KXBFYZLASA-N
MW396.53 g/mol
LogP3.45
Rot. Bonds9

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

ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate (PubChem CID 7361479) has the molecular formula C20H29FN2O3S and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate
PubChem CID7361479
Molecular FormulaC20H29FN2O3S
Molecular Weight396.53 g/mol
Exact Mass396.19
IUPAC Nameethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate
SMILESCCCCN(CC(=O)N1CCS[C@H]1c1ccc(F)cc1)[C@@H](C)C(=O)OCC
InChIInChI=1S/C20H29FN2O3S/c1-4-6-11-22(15(3)20(25)26-5-2)14-18(24)23-12-13-27-19(23)16-7-9-17(21)10-8-16/h7-10,15,19H,4-6,11-14H2,1-3H3/t15-,19-/m0/s1
InChIKeyCOULUVCKCSEGAX-KXBFYZLASA-N
XLogP3.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate 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-[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
methyl 2-[[2-[2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-methylamino]propanoate
CID 42796946
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
N-butyl-2-(4-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 3359545
(4-ethoxy-4-oxobutyl)-[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)azanium
CID 7405956
benzyl 2-[[2-[(2R)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]-(3-methoxypropyl)amino]acetate
CID 93116698
[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 (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate (CID 7361479) is ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate is CCCCN(CC(=O)N1CCS[C@H]1c1ccc(F)cc1)[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate?
The InChIKey is COULUVCKCSEGAX-KXBFYZLASA-N. The full InChI is InChI=1S/C20H29FN2O3S/c1-4-6-11-22(15(3)20(25)26-5-2)14-18(24)23-12-13-27-19(23)16-7-9-17(21)10-8-16/h7-10,15,19H,4-6,11-14H2,1-3H3/t15-,19-/m0/s1.
What are the key properties of ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate?
ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate has a molecular weight of 396.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[butyl-[2-[(2S)-2-(4-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 7361479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).