5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C38H31N3O3S — CID 23298294

IUPAC5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(Cc2ccc(OCCc3cn4ccccc4n3)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H31N3O3S/c42-36-34(26-28-19-21-33(22-20-28)44-25-23-32-27-40-24-11-10-18-35(40)39-32)45-37(43)41(36)38(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-22,24,27,34H,23,25-26H2
InChIKeyBBYXXMFAURCANH-UHFFFAOYSA-N
MW609.75 g/mol
LogP7.55
Rot. Bonds10

About 5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 23298294) has the molecular formula C38H31N3O3S and a molecular weight of 609.75 g/mol. Its IUPAC name is 5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID23298294
Molecular FormulaC38H31N3O3S
Molecular Weight609.75 g/mol
Exact Mass609.21
IUPAC Name5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(Cc2ccc(OCCc3cn4ccccc4n3)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H31N3O3S/c42-36-34(26-28-19-21-33(22-20-28)44-25-23-32-27-40-24-11-10-18-35(40)39-32)45-37(43)41(36)38(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-22,24,27,34H,23,25-26H2
InChIKeyBBYXXMFAURCANH-UHFFFAOYSA-N
XLogP7.55
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 23298294) is 5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is O=C1SC(Cc2ccc(OCCc3cn4ccccc4n3)cc2)C(=O)N1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is BBYXXMFAURCANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3O3S/c42-36-34(26-28-19-21-33(22-20-28)44-25-23-32-27-40-24-11-10-18-35(40)39-32)45-37(43)41(36)38(29-12-4-1-5-13-29,30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-22,24,27,34H,23,25-26H2.
What are the key properties of 5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 609.75 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-imidazo[1,2-a]pyridin-2-ylethoxy)phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 23298294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).