(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

C21H21NO5S — CID 8647442

IUPAC(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCOc1ccc(OC)c(COC(=O)c2ccccc2SCc2cc(C)on2)c1
InChIInChI=1S/C21H21NO5S/c1-14-10-16(22-27-14)13-28-20-7-5-4-6-18(20)21(23)26-12-15-11-17(24-2)8-9-19(15)25-3/h4-11H,12-13H2,1-3H3
InChIKeyGHDJYAUNMMGJPG-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.65
Rot. Bonds8

About (2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate

(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (PubChem CID 8647442) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
PubChem CID8647442
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
SMILESCOc1ccc(OC)c(COC(=O)c2ccccc2SCc2cc(C)on2)c1
InChIInChI=1S/C21H21NO5S/c1-14-10-16(22-27-14)13-28-20-7-5-4-6-18(20)21(23)26-12-15-11-17(24-2)8-9-19(15)25-3/h4-11H,12-13H2,1-3H3
InChIKeyGHDJYAUNMMGJPG-UHFFFAOYSA-N
XLogP4.65
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510785
(2,3-difluorophenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9380927
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8510802
(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 9383864
(2,5-dimethoxyphenyl)methyl 2-chlorobenzoate
CID 60606971
[(1S)-1-cyanoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511492
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511319
(5-methyl-1,2-oxazol-3-yl)methyl 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 8948231
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8647449
(6-methoxynaphthalen-2-yl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 55554775
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate
CID 8511008
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoate
CID 55444341

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The IUPAC name of (2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate (CID 8647442) is (2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The canonical SMILES for (2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is COc1ccc(OC)c(COC(=O)c2ccccc2SCc2cc(C)on2)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
The InChIKey is GHDJYAUNMMGJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-14-10-16(22-27-14)13-28-20-7-5-4-6-18(20)21(23)26-12-15-11-17(24-2)8-9-19(15)25-3/h4-11H,12-13H2,1-3H3.
What are the key properties of (2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate?
(2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate has a molecular weight of 399.47 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)methyl 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 8647442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).