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

C33H29NO4S — CID 54107499

IUPAC4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one
SMILESCCC(=O)COc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1
InChIInChI=1S/C33H29NO4S/c1-2-28(35)23-38-29-20-18-24(19-21-29)22-30-31(36)34(32(37)39-30)33(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21,36H,2,22-23H2,1H3
InChIKeyNETZXDNOPRSTDE-UHFFFAOYSA-N
MW535.67 g/mol
LogP6.40
Rot. Bonds10

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

4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one (PubChem CID 54107499) has the molecular formula C33H29NO4S and a molecular weight of 535.67 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one
PubChem CID54107499
Molecular FormulaC33H29NO4S
Molecular Weight535.67 g/mol
Exact Mass535.18
IUPAC Name4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one
SMILESCCC(=O)COc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1
InChIInChI=1S/C33H29NO4S/c1-2-28(35)23-38-29-20-18-24(19-21-29)22-30-31(36)34(32(37)39-30)33(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21,36H,2,22-23H2,1H3
InChIKeyNETZXDNOPRSTDE-UHFFFAOYSA-N
XLogP6.40
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.67
LogP ≤ 56.40
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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Related Compounds

4-(2,4-Dioxo-3-tritylthiazolidin-5-ylmethyl)phenoxyacetic acid t-butyl ester
CID 12112036
5-[4-(2-Oxopropoxy)benzyl]-3-triphenylmethylthiazolidine-2,4-dione
CID 19919742
5-[4-(2-Oxobutoxy)benzyl]-3-triphenylmethylthiazolidine-2,4-dione
CID 21474776
5-(4-Methoxycarbonylmethoxybenzyl)-3-triphenylmethylthiazolidine-2,4-dione
CID 22119050
2-[4-[(2,4-Dioxo-3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid
CID 23514191
[4-[(4-Hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenyl] acetate
CID 53653697
Methyl 2-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]acetate
CID 53931221
tert-butyl N-[3-[4-[(4-hydroxy-2-oxo-3-trityl-1,3-thiazol-5-yl)methyl]phenoxy]propyl]carbamate
CID 54274670
4-Hydroxy-5-[[4-(2-oxopropoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one
CID 54560902
4-Hydroxy-5-[[4-[2-[1-(4-phenylphenyl)prop-1-enylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
CID 57032262
5-[[4-[2-[1-(4-Ethoxyphenyl)ethenylamino]oxyethoxy]phenyl]methyl]-4-hydroxy-3-trityl-1,3-thiazol-2-one
CID 57133766
4-Hydroxy-5-[[4-[2-[1-[4-(4-methylphenyl)phenyl]ethenylamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazol-2-one
CID 57162207

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The IUPAC name of 4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one (CID 54107499) is 4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one.
What is the SMILES notation for 4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The canonical SMILES for 4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one is CCC(=O)COc1ccc(Cc2sc(=O)n(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)cc1.
What is the InChIKey of 4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
The InChIKey is NETZXDNOPRSTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO4S/c1-2-28(35)23-38-29-20-18-24(19-21-29)22-30-31(36)34(32(37)39-30)33(25-12-6-3-7-13-25,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-21,36H,2,22-23H2,1H3.
What are the key properties of 4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one?
4-hydroxy-5-[[4-(2-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one has a molecular weight of 535.67 g/mol, XLogP of 6.40, 10 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-oxobutoxy)phenyl]methyl]-3-trityl-1,3-thiazol-2-one is sourced from PubChem (CID 54107499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).