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

C23H20N2OS2 — CID 7969044

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H20N2OS2/c26-22(11-6-16-27-23-25-20-9-4-5-10-21(20)28-23)24-19-14-12-18(13-15-19)17-7-2-1-3-8-17/h1-5,7-10,12-15H,6,11,16H2,(H,24,26)
InChIKeyWTUHZGHHWYWJAQ-UHFFFAOYSA-N
MW404.56 g/mol
LogP6.47
Rot. Bonds7

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

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide (PubChem CID 7969044) has the molecular formula C23H20N2OS2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
PubChem CID7969044
Molecular FormulaC23H20N2OS2
Molecular Weight404.56 g/mol
Exact Mass404.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
SMILESO=C(CCCSc1nc2ccccc2s1)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H20N2OS2/c26-22(11-6-16-27-23-25-20-9-4-5-10-21(20)28-23)24-19-14-12-18(13-15-19)17-7-2-1-3-8-17/h1-5,7-10,12-15H,6,11,16H2,(H,24,26)
InChIKeyWTUHZGHHWYWJAQ-UHFFFAOYSA-N
XLogP6.47
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 56.47
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

3-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-iodophenyl)propanamide
CID 124537483
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
[4-[3-(1,3-benzothiazol-2-ylsulfanyl)propanoylamino]phenyl] thiocyanate
CID 23853901
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2102629
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylbutanamide
CID 2216354
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(pyridin-4-ylmethyl)butanamide
CID 9113227
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide
CID 16559405
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-(diethylsulfamoyl)phenyl]butanamide
CID 4572568
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191466
9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide (CID 7969044) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide is O=C(CCCSc1nc2ccccc2s1)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide?
The InChIKey is WTUHZGHHWYWJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS2/c26-22(11-6-16-27-23-25-20-9-4-5-10-21(20)28-23)24-19-14-12-18(13-15-19)17-7-2-1-3-8-17/h1-5,7-10,12-15H,6,11,16H2,(H,24,26).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide has a molecular weight of 404.56 g/mol, XLogP of 6.47, 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-(4-phenylphenyl)butanamide is sourced from PubChem (CID 7969044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).