2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate

C16H16N2O4S2 — CID 5243362

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate
SMILESCN(CCOC(=O)Cc1cccs1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H16N2O4S2/c1-18(8-9-22-15(19)11-12-5-4-10-23-12)16-13-6-2-3-7-14(13)24(20,21)17-16/h2-7,10H,8-9,11H2,1H3
InChIKeyGMGGVARPDAACCR-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.91
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate (PubChem CID 5243362) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate
PubChem CID5243362
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate
SMILESCN(CCOC(=O)Cc1cccs1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H16N2O4S2/c1-18(8-9-22-15(19)11-12-5-4-10-23-12)16-13-6-2-3-7-14(13)24(20,21)17-16/h2-7,10H,8-9,11H2,1H3
InChIKeyGMGGVARPDAACCR-UHFFFAOYSA-N
XLogP1.91
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate (CID 5243362) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate is CN(CCOC(=O)Cc1cccs1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate?
The InChIKey is GMGGVARPDAACCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-18(8-9-22-15(19)11-12-5-4-10-23-12)16-13-6-2-3-7-14(13)24(20,21)17-16/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate has a molecular weight of 364.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]ethyl 2-thiophen-2-ylacetate is sourced from PubChem (CID 5243362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).