[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

C20H24N2O8S — CID 5217873

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C20H24N2O8S/c1-12-16(13(2)30-22-12)9-28-17-5-4-14(8-18(17)27-3)20(24)29-10-19(23)21-15-6-7-31(25,26)11-15/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,21,23)
InChIKeyPYGIFTFSTRDOLX-UHFFFAOYSA-N
MW452.49 g/mol
LogP1.34
Rot. Bonds8

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (PubChem CID 5217873) has the molecular formula C20H24N2O8S and a molecular weight of 452.49 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
PubChem CID5217873
Molecular FormulaC20H24N2O8S
Molecular Weight452.49 g/mol
Exact Mass452.13
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C20H24N2O8S/c1-12-16(13(2)30-22-12)9-28-17-5-4-14(8-18(17)27-3)20(24)29-10-19(23)21-15-6-7-31(25,26)11-15/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,21,23)
InChIKeyPYGIFTFSTRDOLX-UHFFFAOYSA-N
XLogP1.34
TPSA134.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate (CID 5217873) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)ccc1OCc1c(C)noc1C.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
The InChIKey is PYGIFTFSTRDOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O8S/c1-12-16(13(2)30-22-12)9-28-17-5-4-14(8-18(17)27-3)20(24)29-10-19(23)21-15-6-7-31(25,26)11-15/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,21,23).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate has a molecular weight of 452.49 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 5217873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).