3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide

C16H14N2O2S — CID 45254020

IUPAC3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide
SMILESO=C(CCn1sc2ccccc2c1=O)Nc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-15(17-12-6-2-1-3-7-12)10-11-18-16(20)13-8-4-5-9-14(13)21-18/h1-9H,10-11H2,(H,17,19)
InChIKeyCKGCYJLPABEWHJ-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.09
Rot. Bonds4

About 3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide

3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide (PubChem CID 45254020) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide.

Molecular Properties

Compound Name3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide
PubChem CID45254020
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide
SMILESO=C(CCn1sc2ccccc2c1=O)Nc1ccccc1
InChIInChI=1S/C16H14N2O2S/c19-15(17-12-6-2-1-3-7-12)10-11-18-16(20)13-8-4-5-9-14(13)21-18/h1-9H,10-11H2,(H,17,19)
InChIKeyCKGCYJLPABEWHJ-UHFFFAOYSA-N
XLogP3.09
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide?
The IUPAC name of 3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide (CID 45254020) is 3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide.
What is the SMILES notation for 3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide?
The canonical SMILES for 3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide is O=C(CCn1sc2ccccc2c1=O)Nc1ccccc1.
What is the InChIKey of 3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide?
The InChIKey is CKGCYJLPABEWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-15(17-12-6-2-1-3-7-12)10-11-18-16(20)13-8-4-5-9-14(13)21-18/h1-9H,10-11H2,(H,17,19).
What are the key properties of 3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide?
3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide has a molecular weight of 298.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,2-benzothiazol-2-yl)-N-phenylpropanamide is sourced from PubChem (CID 45254020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).