[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate

C15H19NO5S — CID 16527916

IUPAC[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H19NO5S/c1-11-4-3-5-12(8-11)14(18)21-9-13(17)16-15(2)6-7-22(19,20)10-15/h3-5,8H,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeyIYUQYYBXBABYLG-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.85
Rot. Bonds4

About [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate

[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate (PubChem CID 16527916) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
PubChem CID16527916
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H19NO5S/c1-11-4-3-5-12(8-11)14(18)21-9-13(17)16-15(2)6-7-22(19,20)10-15/h3-5,8H,6-7,9-10H2,1-2H3,(H,16,17)
InChIKeyIYUQYYBXBABYLG-UHFFFAOYSA-N
XLogP0.85
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluorobenzoate
CID 8611840
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771100
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8658054
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 16520996
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569084
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 16524117
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569481
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604101
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-methylanilino)benzoate
CID 17478879

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate (CID 16527916) is [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)NC2(C)CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is IYUQYYBXBABYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-11-4-3-5-12(8-11)14(18)21-9-13(17)16-15(2)6-7-22(19,20)10-15/h3-5,8H,6-7,9-10H2,1-2H3,(H,16,17).
What are the key properties of [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate?
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 325.39 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 16527916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).