S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate

C40H44N4O7S2 — CID 130308129

IUPACS-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate
SMILESCCC(=O)NC(=O)SCCc1ccc(OCC(O)c2ccc(CCN3C(=O)SC(Cc4ccc(OCCc5ccc(CC)cn5)cc4)C3=O)cn2)cc1
InChIInChI=1S/C40H44N4O7S2/c1-3-27-5-11-31(41-24-27)18-21-50-32-14-8-29(9-15-32)23-36-38(47)44(40(49)53-36)20-17-30-10-16-34(42-25-30)35(45)26-51-33-12-6-28(7-13-33)19-22-52-39(48)43-37(46)4-2/h5-16,24-25,35-36,45H,3-4,17-23,26H2,1-2H3,(H,43,46,48)
InChIKeyDQFAXZQNYJZFJE-UHFFFAOYSA-N
MW756.95 g/mol
LogP6.54
Rot. Bonds18

About S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate

S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate (PubChem CID 130308129) has the molecular formula C40H44N4O7S2 and a molecular weight of 756.95 g/mol. Its IUPAC name is S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate.

Molecular Properties

Compound NameS-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate
PubChem CID130308129
Molecular FormulaC40H44N4O7S2
Molecular Weight756.95 g/mol
Exact Mass756.27
IUPAC NameS-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate
SMILESCCC(=O)NC(=O)SCCc1ccc(OCC(O)c2ccc(CCN3C(=O)SC(Cc4ccc(OCCc5ccc(CC)cn5)cc4)C3=O)cn2)cc1
InChIInChI=1S/C40H44N4O7S2/c1-3-27-5-11-31(41-24-27)18-21-50-32-14-8-29(9-15-32)23-36-38(47)44(40(49)53-36)20-17-30-10-16-34(42-25-30)35(45)26-51-33-12-6-28(7-13-33)19-22-52-39(48)43-37(46)4-2/h5-16,24-25,35-36,45H,3-4,17-23,26H2,1-2H3,(H,43,46,48)
InChIKeyDQFAXZQNYJZFJE-UHFFFAOYSA-N
XLogP6.54
TPSA148.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate?
The IUPAC name of S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate (CID 130308129) is S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate.
What is the SMILES notation for S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate?
The canonical SMILES for S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate is CCC(=O)NC(=O)SCCc1ccc(OCC(O)c2ccc(CCN3C(=O)SC(Cc4ccc(OCCc5ccc(CC)cn5)cc4)C3=O)cn2)cc1.
What is the InChIKey of S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate?
The InChIKey is DQFAXZQNYJZFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N4O7S2/c1-3-27-5-11-31(41-24-27)18-21-50-32-14-8-29(9-15-32)23-36-38(47)44(40(49)53-36)20-17-30-10-16-34(42-25-30)35(45)26-51-33-12-6-28(7-13-33)19-22-52-39(48)43-37(46)4-2/h5-16,24-25,35-36,45H,3-4,17-23,26H2,1-2H3,(H,43,46,48).
What are the key properties of S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate?
S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate has a molecular weight of 756.95 g/mol, XLogP of 6.54, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-[2-[5-[2-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-pyridinyl]-2-hydroxyethoxy]phenyl]ethyl] N-propanoylcarbamothioate is sourced from PubChem (CID 130308129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).