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

C18H17N3O2S — CID 3284375

IUPACN-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1
InChIInChI=1S/C18H17N3O2S/c1-12(22)19-14-8-9-15-16(11-14)24-18(20-15)21-17(23)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyMNHCMWHVSBZMMY-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.83
Rot. Bonds5

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

N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide (PubChem CID 3284375) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide
PubChem CID3284375
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC NameN-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide
SMILESCC(=O)Nc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1
InChIInChI=1S/C18H17N3O2S/c1-12(22)19-14-8-9-15-16(11-14)24-18(20-15)21-17(23)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)(H,20,21,23)
InChIKeyMNHCMWHVSBZMMY-UHFFFAOYSA-N
XLogP3.83
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide (CID 3284375) is N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide is CC(=O)Nc1ccc2nc(NC(=O)CCc3ccccc3)sc2c1.
What is the InChIKey of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
The InChIKey is MNHCMWHVSBZMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-12(22)19-14-8-9-15-16(11-14)24-18(20-15)21-17(23)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,7,10H2,1H3,(H,19,22)(H,20,21,23).
What are the key properties of N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide?
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide has a molecular weight of 339.42 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-1,3-benzothiazol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 3284375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).