[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

C15H17N3O5S — CID 8519753

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)NC1CC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H17N3O5S/c1-18(8-14(20)23-9-13(19)16-10-6-7-10)15-11-4-2-3-5-12(11)24(21,22)17-15/h2-5,10H,6-9H2,1H3,(H,16,19)
InChIKeyVQJCLIDXGJALDQ-UHFFFAOYSA-N
MW351.38 g/mol
LogP-0.11
Rot. Bonds5

About [2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519753) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519753
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)NC1CC1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C15H17N3O5S/c1-18(8-14(20)23-9-13(19)16-10-6-7-10)15-11-4-2-3-5-12(11)24(21,22)17-15/h2-5,10H,6-9H2,1H3,(H,16,19)
InChIKeyVQJCLIDXGJALDQ-UHFFFAOYSA-N
XLogP-0.11
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519753) is [2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is CN(CC(=O)OCC(=O)NC1CC1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is VQJCLIDXGJALDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-18(8-14(20)23-9-13(19)16-10-6-7-10)15-11-4-2-3-5-12(11)24(21,22)17-15/h2-5,10H,6-9H2,1H3,(H,16,19).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 351.38 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).