3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide

C16H14N2O2S — CID 11197291

IUPAC3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide
SMILESO=C(NCCc1ccccc1)n1sc2ccccc2c1=O
InChIInChI=1S/C16H14N2O2S/c19-15-13-8-4-5-9-14(13)21-18(15)16(20)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)
InChIKeyOXBHNTRYFLKEBQ-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.86
Rot. Bonds3

About 3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide

3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide (PubChem CID 11197291) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide
PubChem CID11197291
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide
SMILESO=C(NCCc1ccccc1)n1sc2ccccc2c1=O
InChIInChI=1S/C16H14N2O2S/c19-15-13-8-4-5-9-14(13)21-18(15)16(20)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20)
InChIKeyOXBHNTRYFLKEBQ-UHFFFAOYSA-N
XLogP2.86
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide?
The IUPAC name of 3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide (CID 11197291) is 3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide.
What is the SMILES notation for 3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide?
The canonical SMILES for 3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide is O=C(NCCc1ccccc1)n1sc2ccccc2c1=O.
What is the InChIKey of 3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide?
The InChIKey is OXBHNTRYFLKEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15-13-8-4-5-9-14(13)21-18(15)16(20)17-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,17,20).
What are the key properties of 3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide?
3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide has a molecular weight of 298.37 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(2-phenylethyl)-1,2-benzothiazole-2-carboxamide is sourced from PubChem (CID 11197291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).