2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide

C19H20N2O2S2 — CID 3108323

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
SMILESCCCCOc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2O2S2/c1-2-3-12-23-15-10-8-14(9-11-15)20-18(22)13-24-19-21-16-6-4-5-7-17(16)25-19/h4-11H,2-3,12-13H2,1H3,(H,20,22)
InChIKeyRUASIGSSJBCKLJ-UHFFFAOYSA-N
MW372.52 g/mol
LogP5.21
Rot. Bonds8

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide (PubChem CID 3108323) has the molecular formula C19H20N2O2S2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
PubChem CID3108323
Molecular FormulaC19H20N2O2S2
Molecular Weight372.52 g/mol
Exact Mass372.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
SMILESCCCCOc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H20N2O2S2/c1-2-3-12-23-15-10-8-14(9-11-15)20-18(22)13-24-19-21-16-6-4-5-7-17(16)25-19/h4-11H,2-3,12-13H2,1H3,(H,20,22)
InChIKeyRUASIGSSJBCKLJ-UHFFFAOYSA-N
XLogP5.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
CID 5160727
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3-butoxyphenyl)methylideneamino]acetamide
CID 46300607
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-2-carboxamide
CID 121029797
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438320
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide
CID 55843004
N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2175554
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(butan-2-ylsulfamoyl)phenyl]acetamide
CID 43853404

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide (CID 3108323) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide is CCCCOc1ccc(NC(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide?
The InChIKey is RUASIGSSJBCKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S2/c1-2-3-12-23-15-10-8-14(9-11-15)20-18(22)13-24-19-21-16-6-4-5-7-17(16)25-19/h4-11H,2-3,12-13H2,1H3,(H,20,22).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide has a molecular weight of 372.52 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide is sourced from PubChem (CID 3108323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).