5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione

C24H21NO4S — CID 158986644

IUPAC5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione
SMILESCc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)CC2=O)cc1
InChIInChI=1S/C24H21NO4S/c1-15-19(25-24(29-15)18-5-3-2-4-6-18)11-12-20(26)17-9-7-16(8-10-17)13-22-21(27)14-23(28)30-22/h2-10,22H,11-14H2,1H3
InChIKeyQEMGMQBKWKZCGR-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.61
Rot. Bonds7

About 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione

5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione (PubChem CID 158986644) has the molecular formula C24H21NO4S and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

Compound Name5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione
PubChem CID158986644
Molecular FormulaC24H21NO4S
Molecular Weight419.50 g/mol
Exact Mass419.12
IUPAC Name5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione
SMILESCc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)CC2=O)cc1
InChIInChI=1S/C24H21NO4S/c1-15-19(25-24(29-15)18-5-3-2-4-6-18)11-12-20(26)17-9-7-16(8-10-17)13-22-21(27)14-23(28)30-22/h2-10,22H,11-14H2,1H3
InChIKeyQEMGMQBKWKZCGR-UHFFFAOYSA-N
XLogP4.61
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

carbamoylsulfamoylurea;5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 174880221
ethyl 4-[5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]butanoate
CID 11706472
4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]benzaldehyde
CID 14456655
5-[[4-[(E)-N-hydroxy-C-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]carbonimidoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 14456685
2-ethoxy-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]propanoic acid
CID 19746204
5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,4-dione
CID 54068121
4-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methylidene]-1,3-oxazolidine-2,5-dione
CID 173326117
N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]-N-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 15751813
5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-1-enyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 72731611
1-(azepan-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110649497
1-(4-acetylpiperazin-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110647873
5-[[4-[(E)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-enoyl]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 15751803

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione?
The IUPAC name of 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione (CID 158986644) is 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione is Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)CC2=O)cc1.
What is the InChIKey of 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is QEMGMQBKWKZCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4S/c1-15-19(25-24(29-15)18-5-3-2-4-6-18)11-12-20(26)17-9-7-16(8-10-17)13-22-21(27)14-23(28)30-22/h2-10,22H,11-14H2,1H3.
What are the key properties of 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione?
5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 419.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 158986644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).