3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal

C15H17NO4S — CID 174306909

IUPAC3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
SMILESO=CCCOc1ccc(CC2SCNC2C(=O)C=O)cc1
InChIInChI=1S/C15H17NO4S/c17-6-1-7-20-12-4-2-11(3-5-12)8-14-15(13(19)9-18)16-10-21-14/h2-6,9,14-16H,1,7-8,10H2
InChIKeyPVSPHGBDERDXRS-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.00
Rot. Bonds8

About 3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal

3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal (PubChem CID 174306909) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal.

Molecular Properties

Compound Name3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
PubChem CID174306909
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
SMILESO=CCCOc1ccc(CC2SCNC2C(=O)C=O)cc1
InChIInChI=1S/C15H17NO4S/c17-6-1-7-20-12-4-2-11(3-5-12)8-14-15(13(19)9-18)16-10-21-14/h2-6,9,14-16H,1,7-8,10H2
InChIKeyPVSPHGBDERDXRS-UHFFFAOYSA-N
XLogP1.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-[5-[[4-[3-(2,5-dimethoxy-3,4,6-trimethylphenyl)propoxy]phenyl]methyl]-1,3-thiazolidin-4-yl]-2-oxoacetaldehyde
CID 174277687
3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal
CID 10492928
3-(4-iodophenoxy)propanal
CID 54362023
2-[4-(1,3-thiazolidin-5-ylmethyl)phenoxy]acetaldehyde
CID 139672060
3-[4-[(2,2-dichlorocyclopropyl)methoxy]phenyl]-2-oxopropanal
CID 57153399
2-amino-4-(3-oxopropoxy)benzamide
CID 142889118
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
5-[[4-[2-(2-chlorophenyl)-2-oxoethoxy]phenyl]methyl]-1,3-thiazolidin-4-one
CID 170008693
3-(3-hydroxyphenoxy)propanal
CID 84765037
ethane;3-[2-[4-(4-methylpent-3-enoxy)phenyl]ethyl]-6-[[4-(4-methylpent-3-enoxy)phenyl]methyl]piperazine-2,5-dione
CID 162429953
4-[4-(3-oxopropoxy)phenyl]benzenecarboximidamide
CID 122548111

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal?
The IUPAC name of 3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal (CID 174306909) is 3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal.
What is the SMILES notation for 3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal?
The canonical SMILES for 3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal is O=CCCOc1ccc(CC2SCNC2C(=O)C=O)cc1.
What is the InChIKey of 3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal?
The InChIKey is PVSPHGBDERDXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4S/c17-6-1-7-20-12-4-2-11(3-5-12)8-14-15(13(19)9-18)16-10-21-14/h2-6,9,14-16H,1,7-8,10H2.
What are the key properties of 3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal?
3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal has a molecular weight of 307.37 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-oxaldehydoyl-1,3-thiazolidin-5-yl)methyl]phenoxy]propanal is sourced from PubChem (CID 174306909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).