5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione

C23H37NO2S — CID 86296165

IUPAC5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC1SC(=O)NC1=O
InChIInChI=1S/C23H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)24-23(26)27-21/h3-4,6-7,9-10,21H,2,5,8,11-20H2,1H3,(H,24,25,26)/b4-3-,7-6-,10-9-
InChIKeyPMTIXYPVAKDNDP-PDBXOOCHSA-N
MW391.62 g/mol
LogP7.10
Rot. Bonds16

About 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione

5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione (PubChem CID 86296165) has the molecular formula C23H37NO2S and a molecular weight of 391.62 g/mol. Its IUPAC name is 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione
PubChem CID86296165
Molecular FormulaC23H37NO2S
Molecular Weight391.62 g/mol
Exact Mass391.25
IUPAC Name5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC1SC(=O)NC1=O
InChIInChI=1S/C23H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)24-23(26)27-21/h3-4,6-7,9-10,21H,2,5,8,11-20H2,1H3,(H,24,25,26)/b4-3-,7-6-,10-9-
InChIKeyPMTIXYPVAKDNDP-PDBXOOCHSA-N
XLogP7.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.62
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione (CID 86296165) is 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCC1SC(=O)NC1=O.
What is the InChIKey of 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is PMTIXYPVAKDNDP-PDBXOOCHSA-N. The full InChI is InChI=1S/C23H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(25)24-23(26)27-21/h3-4,6-7,9-10,21H,2,5,8,11-20H2,1H3,(H,24,25,26)/b4-3-,7-6-,10-9-.
What are the key properties of 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione?
5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 391.62 g/mol, XLogP of 7.10, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(11Z,14Z,17Z)-icosa-11,14,17-trienyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86296165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).