4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide

C15H12N2O4S — CID 155543096

IUPAC4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)cc1
InChIInChI=1S/C15H12N2O4S/c1-9-2-4-10(5-3-9)14(18)16-11-6-7-12-13(8-11)22(20,21)17-15(12)19/h2-8H,1H3,(H,16,18)(H,17,19)
InChIKeyYFCUDZKVJVWEAU-UHFFFAOYSA-N
MW316.34 g/mol
LogP1.68
Rot. Bonds2

About 4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide

4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide (PubChem CID 155543096) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide
PubChem CID155543096
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)cc1
InChIInChI=1S/C15H12N2O4S/c1-9-2-4-10(5-3-9)14(18)16-11-6-7-12-13(8-11)22(20,21)17-15(12)19/h2-8H,1H3,(H,16,18)(H,17,19)
InChIKeyYFCUDZKVJVWEAU-UHFFFAOYSA-N
XLogP1.68
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide?
The IUPAC name of 4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide (CID 155543096) is 4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide?
The canonical SMILES for 4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide is Cc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)cc1.
What is the InChIKey of 4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide?
The InChIKey is YFCUDZKVJVWEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-9-2-4-10(5-3-9)14(18)16-11-6-7-12-13(8-11)22(20,21)17-15(12)19/h2-8H,1H3,(H,16,18)(H,17,19).
What are the key properties of 4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide?
4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide has a molecular weight of 316.34 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(1,1,3-trioxo-1,2-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 155543096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).