3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide

C18H18N2O2S2 — CID 1339803

IUPAC3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCCOc1ccc2nc(SCCC(=O)Nc3ccccc3)sc2c1
InChIInChI=1S/C18H18N2O2S2/c1-2-22-14-8-9-15-16(12-14)24-18(20-15)23-11-10-17(21)19-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H,19,21)
InChIKeyQQBRRHIYESKCNH-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.82
Rot. Bonds7

About 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide

3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide (PubChem CID 1339803) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
PubChem CID1339803
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Name3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide
SMILESCCOc1ccc2nc(SCCC(=O)Nc3ccccc3)sc2c1
InChIInChI=1S/C18H18N2O2S2/c1-2-22-14-8-9-15-16(12-14)24-18(20-15)23-11-10-17(21)19-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H,19,21)
InChIKeyQQBRRHIYESKCNH-UHFFFAOYSA-N
XLogP4.82
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide?
The IUPAC name of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide (CID 1339803) is 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide?
The canonical SMILES for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide is CCOc1ccc2nc(SCCC(=O)Nc3ccccc3)sc2c1.
What is the InChIKey of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide?
The InChIKey is QQBRRHIYESKCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-2-22-14-8-9-15-16(12-14)24-18(20-15)23-11-10-17(21)19-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3,(H,19,21).
What are the key properties of 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide?
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide has a molecular weight of 358.49 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-phenylpropanamide is sourced from PubChem (CID 1339803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).