octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate

C19H26N2O3S2 — CID 2751835

IUPACoctyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCCCCCCCCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1
InChIInChI=1S/C19H26N2O3S2/c1-3-4-5-6-7-8-11-24-18(23)13-25-19-21-16-10-9-15(20-14(2)22)12-17(16)26-19/h9-10,12H,3-8,11,13H2,1-2H3,(H,20,22)
InChIKeyKMDMRNAKIUGONG-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.25
Rot. Bonds11

About octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate

octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate (PubChem CID 2751835) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Nameoctyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
PubChem CID2751835
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Nameoctyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCCCCCCCCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1
InChIInChI=1S/C19H26N2O3S2/c1-3-4-5-6-7-8-11-24-18(23)13-25-19-21-16-10-9-15(20-14(2)22)12-17(16)26-19/h9-10,12H,3-8,11,13H2,1-2H3,(H,20,22)
InChIKeyKMDMRNAKIUGONG-UHFFFAOYSA-N
XLogP5.25
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.25
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

pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751832
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetic acid
CID 653086
ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613269
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
CID 5160727
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 124529326
N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 91270178
4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 124529600
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179

Frequently Asked Questions

What is the IUPAC name of octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The IUPAC name of octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate (CID 2751835) is octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate is CCCCCCCCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1.
What is the InChIKey of octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The InChIKey is KMDMRNAKIUGONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-3-4-5-6-7-8-11-24-18(23)13-25-19-21-16-10-9-15(20-14(2)22)12-17(16)26-19/h9-10,12H,3-8,11,13H2,1-2H3,(H,20,22).
What are the key properties of octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate has a molecular weight of 394.56 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2751835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).