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

C16H20N2O3S2 — CID 2751832

IUPACpentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1
InChIInChI=1S/C16H20N2O3S2/c1-3-4-5-8-21-15(20)10-22-16-18-13-7-6-12(17-11(2)19)9-14(13)23-16/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,19)
InChIKeyWKQATVGGNQRUBU-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.08
Rot. Bonds8

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

pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate (PubChem CID 2751832) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
PubChem CID2751832
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Namepentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
SMILESCCCCCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1
InChIInChI=1S/C16H20N2O3S2/c1-3-4-5-8-21-15(20)10-22-16-18-13-7-6-12(17-11(2)19)9-14(13)23-16/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,19)
InChIKeyWKQATVGGNQRUBU-UHFFFAOYSA-N
XLogP4.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.08
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

octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751835
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
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
N-[2-(2-anilino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-4-decoxybenzamide
CID 5160727
N-[2-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 91270178
4-decoxy-N-[2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 124529326
N-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264199
N-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]pentanamide
CID 46264134
pentyl 4-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]benzoate
CID 39757179
4-decoxy-N-[2-[2-(2-nitroanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 124529600

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The IUPAC name of pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate (CID 2751832) is pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate is CCCCCOC(=O)CSc1nc2ccc(NC(C)=O)cc2s1.
What is the InChIKey of pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
The InChIKey is WKQATVGGNQRUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c1-3-4-5-8-21-15(20)10-22-16-18-13-7-6-12(17-11(2)19)9-14(13)23-16/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,19).
What are the key properties of pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate?
pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate has a molecular weight of 352.48 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 2751832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).