N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide

C20H16N2O3S2 — CID 18586872

IUPACN-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C20H16N2O3S2/c1-27(24,25)15-9-6-13(7-10-15)12-18(23)21-20-22-19-16-5-3-2-4-14(16)8-11-17(19)26-20/h2-11H,12H2,1H3,(H,21,22,23)
InChIKeyBAHJGQJZDPOFJP-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.03
Rot. Bonds4

About N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide

N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 18586872) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID18586872
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide
SMILESCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(ccc4ccccc43)s2)cc1
InChIInChI=1S/C20H16N2O3S2/c1-27(24,25)15-9-6-13(7-10-15)12-18(23)21-20-22-19-16-5-3-2-4-14(16)8-11-17(19)26-20/h2-11H,12H2,1H3,(H,21,22,23)
InChIKeyBAHJGQJZDPOFJP-UHFFFAOYSA-N
XLogP4.03
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide (CID 18586872) is N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide is CS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(ccc4ccccc43)s2)cc1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is BAHJGQJZDPOFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-27(24,25)15-9-6-13(7-10-15)12-18(23)21-20-22-19-16-5-3-2-4-14(16)8-11-17(19)26-20/h2-11H,12H2,1H3,(H,21,22,23).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide?
N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 18586872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).