2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

C19H25N3O3S3 — CID 24574243

IUPAC2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESC=CCc1ccccc1OCC(O)CSc1nnc(SCC(=O)NCCC)s1
InChIInChI=1S/C19H25N3O3S3/c1-3-7-14-8-5-6-9-16(14)25-11-15(23)12-26-18-21-22-19(28-18)27-13-17(24)20-10-4-2/h3,5-6,8-9,15,23H,1,4,7,10-13H2,2H3,(H,20,24)
InChIKeyVNRTVRMWUYFASS-UHFFFAOYSA-N
MW439.63 g/mol
LogP3.42
Rot. Bonds13

About 2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide

2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (PubChem CID 24574243) has the molecular formula C19H25N3O3S3 and a molecular weight of 439.63 g/mol. Its IUPAC name is 2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
PubChem CID24574243
Molecular FormulaC19H25N3O3S3
Molecular Weight439.63 g/mol
Exact Mass439.11
IUPAC Name2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
SMILESC=CCc1ccccc1OCC(O)CSc1nnc(SCC(=O)NCCC)s1
InChIInChI=1S/C19H25N3O3S3/c1-3-7-14-8-5-6-9-16(14)25-11-15(23)12-26-18-21-22-19(28-18)27-13-17(24)20-10-4-2/h3,5-6,8-9,15,23H,1,4,7,10-13H2,2H3,(H,20,24)
InChIKeyVNRTVRMWUYFASS-UHFFFAOYSA-N
XLogP3.42
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The IUPAC name of 2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide (CID 24574243) is 2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide.
What is the SMILES notation for 2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The canonical SMILES for 2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is C=CCc1ccccc1OCC(O)CSc1nnc(SCC(=O)NCCC)s1.
What is the InChIKey of 2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
The InChIKey is VNRTVRMWUYFASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S3/c1-3-7-14-8-5-6-9-16(14)25-11-15(23)12-26-18-21-22-19(28-18)27-13-17(24)20-10-4-2/h3,5-6,8-9,15,23H,1,4,7,10-13H2,2H3,(H,20,24).
What are the key properties of 2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide?
2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide has a molecular weight of 439.63 g/mol, XLogP of 3.42, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide is sourced from PubChem (CID 24574243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).