5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione

C43H56N2O3S — CID 58579143

IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione
SMILESC=C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CN1C(=O)SC(Cc2ccc(OCCc3ccc(CC)cn3)cc2)C1=O
InChIInChI=1S/C43H56N2O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(3)35-45-42(46)41(49-43(45)47)33-38-26-29-40(30-27-38)48-32-31-39-28-25-37(5-2)34-44-39/h6-7,9-10,12-13,15-16,18-19,25-30,34,41H,3-5,8,11,14,17,20-24,31-33,35H2,1-2H3/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyRSXHGCCVNABIHK-WMPRHZDHSA-N
MW681.00 g/mol
LogP11.13
Rot. Bonds24

About 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione

5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58579143) has the molecular formula C43H56N2O3S and a molecular weight of 681.00 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione
PubChem CID58579143
Molecular FormulaC43H56N2O3S
Molecular Weight681.00 g/mol
Exact Mass680.40
IUPAC Name5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione
SMILESC=C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CN1C(=O)SC(Cc2ccc(OCCc3ccc(CC)cn3)cc2)C1=O
InChIInChI=1S/C43H56N2O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(3)35-45-42(46)41(49-43(45)47)33-38-26-29-40(30-27-38)48-32-31-39-28-25-37(5-2)34-44-39/h6-7,9-10,12-13,15-16,18-19,25-30,34,41H,3-5,8,11,14,17,20-24,31-33,35H2,1-2H3/b7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyRSXHGCCVNABIHK-WMPRHZDHSA-N
XLogP11.13
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.00
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione (CID 58579143) is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione is C=C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)CN1C(=O)SC(Cc2ccc(OCCc3ccc(CC)cn3)cc2)C1=O.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RSXHGCCVNABIHK-WMPRHZDHSA-N. The full InChI is InChI=1S/C43H56N2O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-36(3)35-45-42(46)41(49-43(45)47)33-38-26-29-40(30-27-38)48-32-31-39-28-25-37(5-2)34-44-39/h6-7,9-10,12-13,15-16,18-19,25-30,34,41H,3-5,8,11,14,17,20-24,31-33,35H2,1-2H3/b7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 681.00 g/mol, XLogP of 11.13, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-3-[(8Z,11Z,14Z,17Z,20Z)-2-methylidenetricosa-8,11,14,17,20-pentaenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58579143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).