5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C37H30N4O3S — CID 23298339

IUPAC5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCn1c(COc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)nc2cnccc21
InChIInChI=1S/C37H30N4O3S/c1-40-32-21-22-38-24-31(32)39-34(40)25-44-30-19-17-26(18-20-30)23-33-35(42)41(36(43)45-33)37(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,24,33H,23,25H2,1H3
InChIKeyYIKHLNIJHDGWDP-UHFFFAOYSA-N
MW610.74 g/mol
LogP7.15
Rot. Bonds9

About 5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 23298339) has the molecular formula C37H30N4O3S and a molecular weight of 610.74 g/mol. Its IUPAC name is 5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID23298339
Molecular FormulaC37H30N4O3S
Molecular Weight610.74 g/mol
Exact Mass610.20
IUPAC Name5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCn1c(COc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)nc2cnccc21
InChIInChI=1S/C37H30N4O3S/c1-40-32-21-22-38-24-31(32)39-34(40)25-44-30-19-17-26(18-20-30)23-33-35(42)41(36(43)45-33)37(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,24,33H,23,25H2,1H3
InChIKeyYIKHLNIJHDGWDP-UHFFFAOYSA-N
XLogP7.15
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 23298339) is 5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is Cn1c(COc2ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc2)nc2cnccc21.
What is the InChIKey of 5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is YIKHLNIJHDGWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O3S/c1-40-32-21-22-38-24-31(32)39-34(40)25-44-30-19-17-26(18-20-30)23-33-35(42)41(36(43)45-33)37(27-11-5-2-6-12-27,28-13-7-3-8-14-28)29-15-9-4-10-16-29/h2-22,24,33H,23,25H2,1H3.
What are the key properties of 5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 610.74 g/mol, XLogP of 7.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1-methylimidazo[4,5-c]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 23298339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).