[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate

C15H19NO5S — CID 3991387

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H19NO5S/c1-10-3-4-13(11(2)7-10)15(18)21-8-14(17)16-12-5-6-22(19,20)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyDQXHTYHZMDPPQG-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.76
Rot. Bonds4

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate (PubChem CID 3991387) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
PubChem CID3991387
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H19NO5S/c1-10-3-4-13(11(2)7-10)15(18)21-8-14(17)16-12-5-6-22(19,20)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,17)
InChIKeyDQXHTYHZMDPPQG-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate (CID 3991387) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCC(=O)NC2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate?
The InChIKey is DQXHTYHZMDPPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-10-3-4-13(11(2)7-10)15(18)21-8-14(17)16-12-5-6-22(19,20)9-12/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,16,17).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate has a molecular weight of 325.39 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2,4-dimethylbenzoate is sourced from PubChem (CID 3991387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).