N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide

C17H16N2O2S — CID 884862

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
SMILESCOc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1
InChIInChI=1S/C17H16N2O2S/c1-21-13-8-9-14-15(11-13)22-17(18-14)19-16(20)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,18,19,20)
InChIKeyDOYUWATXTKSQJR-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.88
Rot. Bonds5

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide (PubChem CID 884862) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
PubChem CID884862
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide
SMILESCOc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1
InChIInChI=1S/C17H16N2O2S/c1-21-13-8-9-14-15(11-13)22-17(18-14)19-16(20)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,18,19,20)
InChIKeyDOYUWATXTKSQJR-UHFFFAOYSA-N
XLogP3.88
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide (CID 884862) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide is COc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The InChIKey is DOYUWATXTKSQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-21-13-8-9-14-15(11-13)22-17(18-14)19-16(20)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H,18,19,20).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide has a molecular weight of 312.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 884862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).