(2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid

C25H31NO4S — CID 11744033

IUPAC(2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N1C(=O)CSC1c1cccc(Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H31NO4S/c1-5-6-10-21(24(28)29)26-22(27)16-31-23(26)17-8-7-9-20(15-17)30-19-13-11-18(12-14-19)25(2,3)4/h7-9,11-15,21,23H,5-6,10,16H2,1-4H3,(H,28,29)/t21-,23?/m0/s1
InChIKeyGJUSKBLDPJHIIL-BBQAJUCSSA-N
MW441.59 g/mol
LogP5.99
Rot. Bonds8

About (2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid

(2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 11744033) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is (2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID11744033
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name(2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid
SMILESCCCC[C@@H](C(=O)O)N1C(=O)CSC1c1cccc(Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C25H31NO4S/c1-5-6-10-21(24(28)29)26-22(27)16-31-23(26)17-8-7-9-20(15-17)30-19-13-11-18(12-14-19)25(2,3)4/h7-9,11-15,21,23H,5-6,10,16H2,1-4H3,(H,28,29)/t21-,23?/m0/s1
InChIKeyGJUSKBLDPJHIIL-BBQAJUCSSA-N
XLogP5.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of (2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid (CID 11744033) is (2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for (2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for (2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid is CCCC[C@@H](C(=O)O)N1C(=O)CSC1c1cccc(Oc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of (2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is GJUSKBLDPJHIIL-BBQAJUCSSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-5-6-10-21(24(28)29)26-22(27)16-31-23(26)17-8-7-9-20(15-17)30-19-13-11-18(12-14-19)25(2,3)4/h7-9,11-15,21,23H,5-6,10,16H2,1-4H3,(H,28,29)/t21-,23?/m0/s1.
What are the key properties of (2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid?
(2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 441.59 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-(4-tert-butylphenoxy)phenyl]-4-oxo-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 11744033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).