pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate

C21H22N2O3S2 — CID 39757179

IUPACpentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H22N2O3S2/c1-2-3-6-13-26-20(25)15-9-11-16(12-10-15)22-19(24)14-27-21-23-17-7-4-5-8-18(17)28-21/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,22,24)
InChIKeyCZQXPOLYZDICJI-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.37
Rot. Bonds9

About pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate

pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate (PubChem CID 39757179) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namepentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
PubChem CID39757179
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Namepentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
SMILESCCCCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H22N2O3S2/c1-2-3-6-13-26-20(25)15-9-11-16(12-10-15)22-19(24)14-27-21-23-17-7-4-5-8-18(17)28-21/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,22,24)
InChIKeyCZQXPOLYZDICJI-UHFFFAOYSA-N
XLogP5.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-butoxyphenyl)acetamide
CID 3108323
N-(4-acetylphenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 687281
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
N-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]phenyl]propanamide
CID 7465319
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
CID 5160727
butyl 4-[[2-[[5-(2-amino-2-oxoethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 46683789
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2581542
butyl 4-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 2627274
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoic acid
CID 742353
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]acetamide
CID 55843004
butyl 4-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]benzoate
CID 3514032

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate?
The IUPAC name of pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate (CID 39757179) is pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate.
What is the SMILES notation for pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate?
The canonical SMILES for pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate is CCCCCOC(=O)c1ccc(NC(=O)CSc2nc3ccccc3s2)cc1.
What is the InChIKey of pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate?
The InChIKey is CZQXPOLYZDICJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-2-3-6-13-26-20(25)15-9-11-16(12-10-15)22-19(24)14-27-21-23-17-7-4-5-8-18(17)28-21/h4-5,7-12H,2-3,6,13-14H2,1H3,(H,22,24).
What are the key properties of pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate?
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate has a molecular weight of 414.55 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate is sourced from PubChem (CID 39757179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).