5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C39H35N3O5S — CID 86751800

IUPAC5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C=NOCCOc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)cn1
InChIInChI=1S/C39H35N3O5S/c1-2-45-36-23-20-30(27-40-36)28-41-47-25-24-46-34-21-18-29(19-22-34)26-35-37(43)42(38(44)48-35)39(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-23,27-28,35H,2,24-26H2,1H3
InChIKeyDUIBYFYNPOQAQS-UHFFFAOYSA-N
MW657.79 g/mol
LogP7.51
Rot. Bonds14

About 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 86751800) has the molecular formula C39H35N3O5S and a molecular weight of 657.79 g/mol. Its IUPAC name is 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID86751800
Molecular FormulaC39H35N3O5S
Molecular Weight657.79 g/mol
Exact Mass657.23
IUPAC Name5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C=NOCCOc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)cn1
InChIInChI=1S/C39H35N3O5S/c1-2-45-36-23-20-30(27-40-36)28-41-47-25-24-46-34-21-18-29(19-22-34)26-35-37(43)42(38(44)48-35)39(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-23,27-28,35H,2,24-26H2,1H3
InChIKeyDUIBYFYNPOQAQS-UHFFFAOYSA-N
XLogP7.51
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.79
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 86751800) is 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is CCOc1ccc(C=NOCCOc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)cn1.
What is the InChIKey of 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is DUIBYFYNPOQAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35N3O5S/c1-2-45-36-23-20-30(27-40-36)28-41-47-25-24-46-34-21-18-29(19-22-34)26-35-37(43)42(38(44)48-35)39(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-23,27-28,35H,2,24-26H2,1H3.
What are the key properties of 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 657.79 g/mol, XLogP of 7.51, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(6-ethoxy-3-pyridinyl)methylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86751800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).