N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C16H14N2O4S — CID 736227

IUPACN-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccc1
InChIInChI=1S/C16H14N2O4S/c19-15(17-10-12-6-2-1-3-7-12)11-18-16(20)13-8-4-5-9-14(13)23(18,21)22/h1-9H,10-11H2,(H,17,19)
InChIKeyJOMGEJMZXGVLDW-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.15
Rot. Bonds4

About N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 736227) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID736227
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC NameN-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccc1
InChIInChI=1S/C16H14N2O4S/c19-15(17-10-12-6-2-1-3-7-12)11-18-16(20)13-8-4-5-9-14(13)23(18,21)22/h1-9H,10-11H2,(H,17,19)
InChIKeyJOMGEJMZXGVLDW-UHFFFAOYSA-N
XLogP1.15
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 736227) is N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)c2ccccc2S1(=O)=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is JOMGEJMZXGVLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c19-15(17-10-12-6-2-1-3-7-12)11-18-16(20)13-8-4-5-9-14(13)23(18,21)22/h1-9H,10-11H2,(H,17,19).
What are the key properties of N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 330.37 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 736227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).