5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

C38H32N4O3S — CID 10699153

IUPAC5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCc1ccnc2c1nc(COc1ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc1)n2C
InChIInChI=1S/C38H32N4O3S/c1-26-22-23-39-35-34(26)40-33(41(35)2)25-45-31-20-18-27(19-21-31)24-32-36(43)42(37(44)46-32)38(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-23,32H,24-25H2,1-2H3
InChIKeyJDCCZECIIFGHDF-UHFFFAOYSA-N
MW624.77 g/mol
LogP7.45
Rot. Bonds9

About 5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione

5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (PubChem CID 10699153) has the molecular formula C38H32N4O3S and a molecular weight of 624.77 g/mol. Its IUPAC name is 5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
PubChem CID10699153
Molecular FormulaC38H32N4O3S
Molecular Weight624.77 g/mol
Exact Mass624.22
IUPAC Name5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
SMILESCc1ccnc2c1nc(COc1ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc1)n2C
InChIInChI=1S/C38H32N4O3S/c1-26-22-23-39-35-34(26)40-33(41(35)2)25-45-31-20-18-27(19-21-31)24-32-36(43)42(37(44)46-32)38(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-23,32H,24-25H2,1-2H3
InChIKeyJDCCZECIIFGHDF-UHFFFAOYSA-N
XLogP7.45
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 57.45
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-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione (CID 10699153) is 5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is Cc1ccnc2c1nc(COc1ccc(CC3SC(=O)N(C(c4ccccc4)(c4ccccc4)c4ccccc4)C3=O)cc1)n2C.
What is the InChIKey of 5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
The InChIKey is JDCCZECIIFGHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O3S/c1-26-22-23-39-35-34(26)40-33(41(35)2)25-45-31-20-18-27(19-21-31)24-32-36(43)42(37(44)46-32)38(28-12-6-3-7-13-28,29-14-8-4-9-15-29)30-16-10-5-11-17-30/h3-23,32H,24-25H2,1-2H3.
What are the key properties of 5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione?
5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione has a molecular weight of 624.77 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3,7-dimethylimidazo[4,5-b]pyridin-2-yl)methoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10699153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).