[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

C16H13ClN2O5S2 — CID 8519788

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)c1ccc(Cl)s1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H13ClN2O5S2/c1-19(16-10-4-2-3-5-13(10)26(22,23)18-16)8-15(21)24-9-11(20)12-6-7-14(17)25-12/h2-7H,8-9H2,1H3
InChIKeyNGEBQYNSWXGJBQ-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.21
Rot. Bonds5

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519788) has the molecular formula C16H13ClN2O5S2 and a molecular weight of 412.88 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519788
Molecular FormulaC16H13ClN2O5S2
Molecular Weight412.88 g/mol
Exact Mass412.00
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCN(CC(=O)OCC(=O)c1ccc(Cl)s1)C1=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H13ClN2O5S2/c1-19(16-10-4-2-3-5-13(10)26(22,23)18-16)8-15(21)24-9-11(20)12-6-7-14(17)25-12/h2-7H,8-9H2,1H3
InChIKeyNGEBQYNSWXGJBQ-UHFFFAOYSA-N
XLogP2.21
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(5-chlorothiophen-2-yl)-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-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519788) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is CN(CC(=O)OCC(=O)c1ccc(Cl)s1)C1=NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is NGEBQYNSWXGJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O5S2/c1-19(16-10-4-2-3-5-13(10)26(22,23)18-16)8-15(21)24-9-11(20)12-6-7-14(17)25-12/h2-7H,8-9H2,1H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 412.88 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).