(E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one

C20H34N2OS — CID 68541486

IUPAC(E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)c1nncs1
InChIInChI=1S/C20H34N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)20-22-21-18-24-20/h9-10,18H,2-8,11-17H2,1H3/b10-9+
InChIKeyOGPJTMSGDUTXCW-MDZDMXLPSA-N
MW350.57 g/mol
LogP6.76
Rot. Bonds16

About (E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one

(E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one (PubChem CID 68541486) has the molecular formula C20H34N2OS and a molecular weight of 350.57 g/mol. Its IUPAC name is (E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one
PubChem CID68541486
Molecular FormulaC20H34N2OS
Molecular Weight350.57 g/mol
Exact Mass350.24
IUPAC Name(E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)c1nncs1
InChIInChI=1S/C20H34N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)20-22-21-18-24-20/h9-10,18H,2-8,11-17H2,1H3/b10-9+
InChIKeyOGPJTMSGDUTXCW-MDZDMXLPSA-N
XLogP6.76
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 56.76
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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Related Compounds

1-thiophen-2-yloctadec-9-en-1-one
CID 66809162
(Z)-tetratriacont-9-enamide
CID 86624387
(E)-icos-11-enamide
CID 5365373
octadec-8-enamide
CID 57212690
octadec-9-enamide
CID 75990485
(Z)-tricos-15-enamide
CID 155109212
(Z)-(113C)octadec-9-enamide
CID 175811454
(Z)-octadec-9-enamide;hydrobromide
CID 146504042
(Z)-octadec-9-enamide;platinum
CID 174872668
indigane;(Z)-octadec-9-enamide
CID 174921402
(Z)-1-(4-hydroxyphenyl)octadec-9-en-1-one
CID 14228728
(Z)-1-(2,6-dihydroxyphenyl)octadec-8-en-1-one
CID 10948772

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one?
The IUPAC name of (E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one (CID 68541486) is (E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one.
What is the SMILES notation for (E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one?
The canonical SMILES for (E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one is CCCCCCCC/C=C/CCCCCCCC(=O)c1nncs1.
What is the InChIKey of (E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one?
The InChIKey is OGPJTMSGDUTXCW-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H34N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)20-22-21-18-24-20/h9-10,18H,2-8,11-17H2,1H3/b10-9+.
What are the key properties of (E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one?
(E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one has a molecular weight of 350.57 g/mol, XLogP of 6.76, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3,4-thiadiazol-2-yl)octadec-9-en-1-one is sourced from PubChem (CID 68541486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).