[4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate

C24H23NO5S2 — CID 56968142

IUPAC[4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1ccc(N2C(=O)CSC2c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H23NO5S2/c1-3-29-20-12-8-19(9-13-20)25-23(26)16-31-24(25)18-6-10-21(11-7-18)30-32(27,28)22-14-4-17(2)5-15-22/h4-15,24H,3,16H2,1-2H3
InChIKeyYKLPNQOYPUCPMO-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.94
Rot. Bonds7

About [4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate

[4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 56968142) has the molecular formula C24H23NO5S2 and a molecular weight of 469.58 g/mol. Its IUPAC name is [4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID56968142
Molecular FormulaC24H23NO5S2
Molecular Weight469.58 g/mol
Exact Mass469.10
IUPAC Name[4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCCOc1ccc(N2C(=O)CSC2c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C24H23NO5S2/c1-3-29-20-12-8-19(9-13-20)25-23(26)16-31-24(25)18-6-10-21(11-7-18)30-32(27,28)22-14-4-17(2)5-15-22/h4-15,24H,3,16H2,1-2H3
InChIKeyYKLPNQOYPUCPMO-UHFFFAOYSA-N
XLogP4.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-ethoxyphenyl)-2-(4-phenoxyphenyl)-1,3-thiazolidin-4-one
CID 1274921
N-[4-[2-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 23958782
2-(3,4-difluorophenyl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 3370397
2-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 13317425
(2S)-2-(4-bromophenyl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 690197
(2S)-2-(4-fluorophenyl)-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 741588
3-(4-hydroxyphenyl)-2-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 5057465
2-(3-bromophenyl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 3288402
N-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]methanesulfonamide
CID 93126000
N-[3-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-methylbenzamide
CID 93125713
4-tert-butyl-N-[4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93125663
N-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide
CID 93125674

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate (CID 56968142) is [4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate is CCOc1ccc(N2C(=O)CSC2c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is YKLPNQOYPUCPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S2/c1-3-29-20-12-8-19(9-13-20)25-23(26)16-31-24(25)18-6-10-21(11-7-18)30-32(27,28)22-14-4-17(2)5-15-22/h4-15,24H,3,16H2,1-2H3.
What are the key properties of [4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate?
[4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 469.58 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 56968142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).