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

C17H16N2O5S2 — CID 8519970

IUPAC[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCc1ccc(C(=O)COC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)s1
InChIInChI=1S/C17H16N2O5S2/c1-11-7-8-14(25-11)13(20)10-24-16(21)9-19(2)17-12-5-3-4-6-15(12)26(22,23)18-17/h3-8H,9-10H2,1-2H3
InChIKeyNUNKCBLVCBSUDX-UHFFFAOYSA-N
MW392.46 g/mol
LogP1.86
Rot. Bonds5

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

[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (PubChem CID 8519970) has the molecular formula C17H16N2O5S2 and a molecular weight of 392.46 g/mol. Its IUPAC name is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.

Molecular Properties

Compound Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
PubChem CID8519970
Molecular FormulaC17H16N2O5S2
Molecular Weight392.46 g/mol
Exact Mass392.05
IUPAC Name[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate
SMILESCc1ccc(C(=O)COC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)s1
InChIInChI=1S/C17H16N2O5S2/c1-11-7-8-14(25-11)13(20)10-24-16(21)9-19(2)17-12-5-3-4-6-15(12)26(22,23)18-17/h3-8H,9-10H2,1-2H3
InChIKeyNUNKCBLVCBSUDX-UHFFFAOYSA-N
XLogP1.86
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The IUPAC name of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate (CID 8519970) is [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate.
What is the SMILES notation for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The canonical SMILES for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is Cc1ccc(C(=O)COC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)s1.
What is the InChIKey of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
The InChIKey is NUNKCBLVCBSUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S2/c1-11-7-8-14(25-11)13(20)10-24-16(21)9-19(2)17-12-5-3-4-6-15(12)26(22,23)18-17/h3-8H,9-10H2,1-2H3.
What are the key properties of [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate?
[2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate has a molecular weight of 392.46 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methylthiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]acetate is sourced from PubChem (CID 8519970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).