4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide

C19H20N2OS2 — CID 2102451

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide
SMILESCCc1ccccc1NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C19H20N2OS2/c1-2-14-8-3-4-9-15(14)20-18(22)12-7-13-23-19-21-16-10-5-6-11-17(16)24-19/h3-6,8-11H,2,7,12-13H2,1H3,(H,20,22)
InChIKeyBQNZYRBHJBXTQV-UHFFFAOYSA-N
MW356.52 g/mol
LogP5.37
Rot. Bonds7

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide (PubChem CID 2102451) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide
PubChem CID2102451
Molecular FormulaC19H20N2OS2
Molecular Weight356.52 g/mol
Exact Mass356.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide
SMILESCCc1ccccc1NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C19H20N2OS2/c1-2-14-8-3-4-9-15(14)20-18(22)12-7-13-23-19-21-16-10-5-6-11-17(16)24-19/h3-6,8-11H,2,7,12-13H2,1H3,(H,20,22)
InChIKeyBQNZYRBHJBXTQV-UHFFFAOYSA-N
XLogP5.37
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-Aminophenyl)benzothiazole
CID 234475
4-(1,3-Benzothiazol-2-Yl)-2-Methylaniline
CID 384525
FAAH inhibitor 1
CID 1190414
3-(1,3-Benzothiazol-2-yl)aniline
CID 720999
2-(1,3-Benzothiazol-2-yl)aniline
CID 667680
5-(1,3-Benzothiazol-2-yl)-2-methylaniline
CID 735970
(1R,2R)-2-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10269099
3-[2-(Thiophen-3-yl)-1,3-thiazol-4-yl]-1,2-dihydroquinolin-2-one
CID 10286404
N-[3-(1,3-benzothiazol-2-yl)-4-methyl-2-thienyl]acetamide
CID 2809628
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2,2,2-trifluoroacetamide
CID 685913
Acetic acid, (2-benzothiazolylthio)-, (phenylmethylene)hydrazide
CID 5334879

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide (CID 2102451) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide is CCc1ccccc1NC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide?
The InChIKey is BQNZYRBHJBXTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS2/c1-2-14-8-3-4-9-15(14)20-18(22)12-7-13-23-19-21-16-10-5-6-11-17(16)24-19/h3-6,8-11H,2,7,12-13H2,1H3,(H,20,22).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide has a molecular weight of 356.52 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-ethylphenyl)butanamide is sourced from PubChem (CID 2102451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).