2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde

C26H33NO5S — CID 174277687

IUPAC2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
SMILESCOc1c(C)c(C)c(OC)c(CCCOc2ccc(CC3SCNC3C(=O)C=O)cc2)c1C
InChIInChI=1S/C26H33NO5S/c1-16-17(2)26(31-5)21(18(3)25(16)30-4)7-6-12-32-20-10-8-19(9-11-20)13-23-24(22(29)14-28)27-15-33-23/h8-11,14,23-24,27H,6-7,12-13,15H2,1-5H3
InChIKeyWFGGEQQASRBLEZ-UHFFFAOYSA-N
MW471.62 g/mol
LogP3.98
Rot. Bonds11

About 2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde

2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde (PubChem CID 174277687) has the molecular formula C26H33NO5S and a molecular weight of 471.62 g/mol. Its IUPAC name is 2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
PubChem CID174277687
Molecular FormulaC26H33NO5S
Molecular Weight471.62 g/mol
Exact Mass471.21
IUPAC Name2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
SMILESCOc1c(C)c(C)c(OC)c(CCCOc2ccc(CC3SCNC3C(=O)C=O)cc2)c1C
InChIInChI=1S/C26H33NO5S/c1-16-17(2)26(31-5)21(18(3)25(16)30-4)7-6-12-32-20-10-8-19(9-11-20)13-23-24(22(29)14-28)27-15-33-23/h8-11,14,23-24,27H,6-7,12-13,15H2,1-5H3
InChIKeyWFGGEQQASRBLEZ-UHFFFAOYSA-N
XLogP3.98
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 174306909
(2S)-2-amino-3-[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]-N-propan-2-ylpropanamide
CID 146665945
2-[4-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenoxy]ethyl acetate
CID 142654793
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
5-[2-[4-(2-methoxyethyl)phenoxy]ethyl]-1,3-thiazolidine-2,4-dione
CID 22961925
4-[4-[3-(4-ethylphenoxy)propoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
CID 19437950
5-[[4-[3-[[1-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-hydroxyethyl]amino]propoxy]phenyl]methyl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 57144439
methyl 4-[2-[4-[(2,4-dihydroxy-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]benzoate
CID 141132473
(3R)-5,7-dimethoxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
CID 102029338
(3R,6S)-6-[(4-methoxyphenyl)methyl]-5-oxothiomorpholine-3-carboxylic acid
CID 95002119
5-[[4-(4-bromobutoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 141462409
(E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid
CID 10617123

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde (CID 174277687) is 2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde is COc1c(C)c(C)c(OC)c(CCCOc2ccc(CC3SCNC3C(=O)C=O)cc2)c1C.
What is the InChIKey of 2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
The InChIKey is WFGGEQQASRBLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5S/c1-16-17(2)26(31-5)21(18(3)25(16)30-4)7-6-12-32-20-10-8-19(9-11-20)13-23-24(22(29)14-28)27-15-33-23/h8-11,14,23-24,27H,6-7,12-13,15H2,1-5H3.
What are the key properties of 2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde?
2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde has a molecular weight of 471.62 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 174277687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).