methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate

C14H15NO5S — CID 3241145

IUPACmethyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)=C(c2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C14H15NO5S/c1-9-4-6-11(7-5-9)13-10(2)14(17)15(21(13,18)19)8-12(16)20-3/h4-7H,8H2,1-3H3
InChIKeyKRXVQAYCFGTNKB-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.07
Rot. Bonds3

About methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate

methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate (PubChem CID 3241145) has the molecular formula C14H15NO5S and a molecular weight of 309.34 g/mol. Its IUPAC name is methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate
PubChem CID3241145
Molecular FormulaC14H15NO5S
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Namemethyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)=C(c2ccc(C)cc2)S1(=O)=O
InChIInChI=1S/C14H15NO5S/c1-9-4-6-11(7-5-9)13-10(2)14(17)15(21(13,18)19)8-12(16)20-3/h4-7H,8H2,1-3H3
InChIKeyKRXVQAYCFGTNKB-UHFFFAOYSA-N
XLogP1.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate?
The IUPAC name of methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate (CID 3241145) is methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate?
The canonical SMILES for methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate is COC(=O)CN1C(=O)C(C)=C(c2ccc(C)cc2)S1(=O)=O.
What is the InChIKey of methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate?
The InChIKey is KRXVQAYCFGTNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5S/c1-9-4-6-11(7-5-9)13-10(2)14(17)15(21(13,18)19)8-12(16)20-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate?
methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate has a molecular weight of 309.34 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]acetate is sourced from PubChem (CID 3241145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).