4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

C25H31NO5S — CID 67438942

IUPAC4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(CN2C(=O)SCC2[C@@]2(OC)C[C@H](O)C[C@@H](CCc3ccccc3)O2)cc1
InChIInChI=1S/C25H31NO5S/c1-29-21-11-9-19(10-12-21)16-26-23(17-32-24(26)28)25(30-2)15-20(27)14-22(31-25)13-8-18-6-4-3-5-7-18/h3-7,9-12,20,22-23,27H,8,13-17H2,1-2H3/t20-,22-,23?,25-/m1/s1
InChIKeyCEVDHFNJDRKEDV-DPMMVGDDSA-N
MW457.59 g/mol
LogP4.25
Rot. Bonds8

About 4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one

4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (PubChem CID 67438942) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is 4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
PubChem CID67438942
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Name4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
SMILESCOc1ccc(CN2C(=O)SCC2[C@@]2(OC)C[C@H](O)C[C@@H](CCc3ccccc3)O2)cc1
InChIInChI=1S/C25H31NO5S/c1-29-21-11-9-19(10-12-21)16-26-23(17-32-24(26)28)25(30-2)15-20(27)14-22(31-25)13-8-18-6-4-3-5-7-18/h3-7,9-12,20,22-23,27H,8,13-17H2,1-2H3/t20-,22-,23?,25-/m1/s1
InChIKeyCEVDHFNJDRKEDV-DPMMVGDDSA-N
XLogP4.25
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-(2-phenylethyl)oxan-4-yl] 3-methylbut-2-enoate
CID 59644063
4-[(2R,4R,6R)-6-ethyl-2,4-dihydroxyoxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67438974
2-[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pentyloxan-4-yl]-3-methylhept-2-enoic acid
CID 69222548
(4R)-4-[(2R,4S,6R)-2,4-dihydroxy-6-[(3S)-3-methylhex-4-ynyl]oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 11316445
[2-methoxy-2-[3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-pent-4-enyloxan-4-yl] hept-6-enoate
CID 67439039
(4R)-4-[(1R,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadecan-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 59644041
[(2R,4R,6R)-2-methoxy-2-[(4R)-3-[(4-methoxyphenyl)methyl]-2-oxo-1,3-thiazolidin-4-yl]-6-[(3S)-3-methylpent-4-enyl]oxan-4-yl] 3-methylhepta-2,6-dienoate
CID 67440416
(4R)-4-[(1R,8E,13R,15R)-15-methoxy-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-8-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 59644052
4-[(1R,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadec-4-en-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67440315
4-[(1R,14R,16R)-16-methoxy-3-oxo-2,15-dioxabicyclo[12.3.1]octadec-9-en-16-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 67439671
4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 68696965
(4R)-4-[(4Z,8Z,13R,15R)-15-methoxy-5-methyl-3-oxo-2,14-dioxabicyclo[11.3.1]heptadeca-4,8-dien-15-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one
CID 59335228

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The IUPAC name of 4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one (CID 67438942) is 4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is COc1ccc(CN2C(=O)SCC2[C@@]2(OC)C[C@H](O)C[C@@H](CCc3ccccc3)O2)cc1.
What is the InChIKey of 4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
The InChIKey is CEVDHFNJDRKEDV-DPMMVGDDSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-29-21-11-9-19(10-12-21)16-26-23(17-32-24(26)28)25(30-2)15-20(27)14-22(31-25)13-8-18-6-4-3-5-7-18/h3-7,9-12,20,22-23,27H,8,13-17H2,1-2H3/t20-,22-,23?,25-/m1/s1.
What are the key properties of 4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one?
4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one has a molecular weight of 457.59 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4R,6R)-4-hydroxy-2-methoxy-6-(2-phenylethyl)oxan-2-yl]-3-[(4-methoxyphenyl)methyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 67438942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).