2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate

C16H14N2O6S2 — CID 8662263

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccs1)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H14N2O6S2/c19-14(10-17-15(20)12-5-3-9-25-12)24-8-7-18-16(21)11-4-1-2-6-13(11)26(18,22)23/h1-6,9H,7-8,10H2,(H,17,20)
InChIKeySSGFHHWIFIFVNZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP0.87
Rot. Bonds6

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate (PubChem CID 8662263) has the molecular formula C16H14N2O6S2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
PubChem CID8662263
Molecular FormulaC16H14N2O6S2
Molecular Weight394.43 g/mol
Exact Mass394.03
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
SMILESO=C(CNC(=O)c1cccs1)OCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C16H14N2O6S2/c19-14(10-17-15(20)12-5-3-9-25-12)24-8-7-18-16(21)11-4-1-2-6-13(11)26(18,22)23/h1-6,9H,7-8,10H2,(H,17,20)
InChIKeySSGFHHWIFIFVNZ-UHFFFAOYSA-N
XLogP0.87
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate
CID 7808070
(1,3-dioxoisoindol-2-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 42972045
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-cyclopentylpropanoate
CID 8580403
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(2-chlorophenoxy)acetate
CID 8909001
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
tert-butyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 115597534
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667415
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(thiophene-2-carbonylamino)acetate
CID 2478990
2-(1,3-dioxoisoindol-2-yl)ethyl 4-[(thiophene-2-carbonylamino)methyl]benzoate
CID 55756537
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate
CID 8604136
naphthalen-1-ylmethyl 2-(thiophene-2-carbonylamino)acetate
CID 926068

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate (CID 8662263) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate is O=C(CNC(=O)c1cccs1)OCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate?
The InChIKey is SSGFHHWIFIFVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6S2/c19-14(10-17-15(20)12-5-3-9-25-12)24-8-7-18-16(21)11-4-1-2-6-13(11)26(18,22)23/h1-6,9H,7-8,10H2,(H,17,20).
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate has a molecular weight of 394.43 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2-(thiophene-2-carbonylamino)acetate is sourced from PubChem (CID 8662263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).