[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

C18H21NO6S — CID 2572850

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCOc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1OC
InChIInChI=1S/C18H21NO6S/c1-11-14(12(2)25-19-11)9-26-10-18(21)24-8-15(20)13-5-6-16(22-3)17(7-13)23-4/h5-7H,8-10H2,1-4H3
InChIKeyFJONZUCALPATSD-UHFFFAOYSA-N
MW379.43 g/mol
LogP2.97
Rot. Bonds9

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (PubChem CID 2572850) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
PubChem CID2572850
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate
SMILESCOc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1OC
InChIInChI=1S/C18H21NO6S/c1-11-14(12(2)25-19-11)9-26-10-18(21)24-8-15(20)13-5-6-16(22-3)17(7-13)23-4/h5-7H,8-10H2,1-4H3
InChIKeyFJONZUCALPATSD-UHFFFAOYSA-N
XLogP2.97
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate (CID 2572850) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is COc1ccc(C(=O)COC(=O)CSCc2c(C)noc2C)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
The InChIKey is FJONZUCALPATSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-11-14(12(2)25-19-11)9-26-10-18(21)24-8-15(20)13-5-6-16(22-3)17(7-13)23-4/h5-7H,8-10H2,1-4H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate has a molecular weight of 379.43 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetate is sourced from PubChem (CID 2572850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).