(2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate

C14H15FNO3S- — CID 6945941

IUPAC(2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCC(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H16FNO3S/c1-2-4-12(17)16-11(14(18)19)8-20-13(16)9-5-3-6-10(15)7-9/h3,5-7,11,13H,2,4,8H2,1H3,(H,18,19)/p-1/t11-,13-/m0/s1
InChIKeyPWIRIPDXSQGADM-AAEUAGOBSA-M
MW296.34 g/mol
LogP1.32
Rot. Bonds4

About (2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate

(2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 6945941) has the molecular formula C14H15FNO3S- and a molecular weight of 296.34 g/mol. Its IUPAC name is (2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate
PubChem CID6945941
Molecular FormulaC14H15FNO3S-
Molecular Weight296.34 g/mol
Exact Mass296.08
IUPAC Name(2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCC(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1cccc(F)c1
InChIInChI=1S/C14H16FNO3S/c1-2-4-12(17)16-11(14(18)19)8-20-13(16)9-5-3-6-10(15)7-9/h3,5-7,11,13H,2,4,8H2,1H3,(H,18,19)/p-1/t11-,13-/m0/s1
InChIKeyPWIRIPDXSQGADM-AAEUAGOBSA-M
XLogP1.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butanoyl-N-(3,4-dimethylphenyl)-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxamide
CID 4272660
3-butanoyl-2-(3-fluorophenyl)-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 42748586
3-butanoyl-2-(3-fluorophenyl)-N-(furan-2-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 42748568
(2R,4R)-3-butanoyl-2-(3-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
CID 6961863
N-[2-(dimethylamino)ethyl]-2-(3-fluorophenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 42748553
3-acetyl-2-(3-fluorophenyl)-N-hexyl-1,3-thiazolidine-4-carboxamide
CID 4542958
2-(3-fluorophenyl)-3-propanoyl-N-(pyridin-3-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 42748564
(2S,4R)-2-(3-fluorophenyl)-3-(2-methylpropanoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7362577
(2S,4S)-2-(3-fluorophenyl)-3-(2-methylpropanoyl)-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7362578
2-methylpropyl (2R,4R)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809693
2-methylpropyl (2R,4S)-3-butanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 809690
N-(1-benzylpiperidin-4-yl)-2-(3-fluorophenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 42748547

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate (CID 6945941) is (2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate is CCCC(=O)N1[C@H](C(=O)[O-])CS[C@H]1c1cccc(F)c1.
What is the InChIKey of (2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is PWIRIPDXSQGADM-AAEUAGOBSA-M. The full InChI is InChI=1S/C14H16FNO3S/c1-2-4-12(17)16-11(14(18)19)8-20-13(16)9-5-3-6-10(15)7-9/h3,5-7,11,13H,2,4,8H2,1H3,(H,18,19)/p-1/t11-,13-/m0/s1.
What are the key properties of (2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate?
(2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 296.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-3-butanoyl-2-(3-fluorophenyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 6945941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).