4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one

C32H27NO4S — CID 54560902

IUPAC4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one
SMILESCC(=O)COc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1
InChIInChI=1S/C32H27NO4S/c1-23(34)22-37-28-19-17-24(18-20-28)21-29-30(35)33(31(36)38-29)32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,35H,21-22H2,1H3
InChIKeyZQLXDGDBSTZDQN-UHFFFAOYSA-N
MW521.64 g/mol
LogP6.01
Rot. Bonds9

About 4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one

4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one (PubChem CID 54560902) has the molecular formula C32H27NO4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one
PubChem CID54560902
Molecular FormulaC32H27NO4S
Molecular Weight521.64 g/mol
Exact Mass521.17
IUPAC Name4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one
SMILESCC(=O)COc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1
InChIInChI=1S/C32H27NO4S/c1-23(34)22-37-28-19-17-24(18-20-28)21-29-30(35)33(31(36)38-29)32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,35H,21-22H2,1H3
InChIKeyZQLXDGDBSTZDQN-UHFFFAOYSA-N
XLogP6.01
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one (CID 54560902) is 4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one is CC(=O)COc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1.
What is the InChIKey of 4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The InChIKey is ZQLXDGDBSTZDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO4S/c1-23(34)22-37-28-19-17-24(18-20-28)21-29-30(35)33(31(36)38-29)32(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-20,35H,21-22H2,1H3.
What are the key properties of 4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one has a molecular weight of 521.64 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one is sourced from PubChem (CID 54560902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).