3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one

C19H27NO3S — CID 4679956

IUPAC3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one
SMILESC=CCOc1ccccc1C1SCC(=O)N1CCCOCCCC
InChIInChI=1S/C19H27NO3S/c1-3-5-13-22-14-8-11-20-18(21)15-24-19(20)16-9-6-7-10-17(16)23-12-4-2/h4,6-7,9-10,19H,2-3,5,8,11-15H2,1H3
InChIKeyNOFZOOJGWVGJTH-UHFFFAOYSA-N
MW349.50 g/mol
LogP4.03
Rot. Bonds11

About 3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one

3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 4679956) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID4679956
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one
SMILESC=CCOc1ccccc1C1SCC(=O)N1CCCOCCCC
InChIInChI=1S/C19H27NO3S/c1-3-5-13-22-14-8-11-20-18(21)15-24-19(20)16-9-6-7-10-17(16)23-12-4-2/h4,6-7,9-10,19H,2-3,5,8,11-15H2,1H3
InChIKeyNOFZOOJGWVGJTH-UHFFFAOYSA-N
XLogP4.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one (CID 4679956) is 3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one is C=CCOc1ccccc1C1SCC(=O)N1CCCOCCCC.
What is the InChIKey of 3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is NOFZOOJGWVGJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3S/c1-3-5-13-22-14-8-11-20-18(21)15-24-19(20)16-9-6-7-10-17(16)23-12-4-2/h4,6-7,9-10,19H,2-3,5,8,11-15H2,1H3.
What are the key properties of 3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one?
3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 349.50 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxypropyl)-2-(2-prop-2-enoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4679956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).