1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate

C15H19NO2S2 — CID 60546140

IUPAC1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate
SMILESCCCCSC(C)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C15H19NO2S2/c1-3-4-9-19-11(2)15(17)18-10-14-16-12-7-5-6-8-13(12)20-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyLORSKWQXSPOMNV-UHFFFAOYSA-N
MW309.46 g/mol
LogP4.26
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate

1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate (PubChem CID 60546140) has the molecular formula C15H19NO2S2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate
PubChem CID60546140
Molecular FormulaC15H19NO2S2
Molecular Weight309.46 g/mol
Exact Mass309.09
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate
SMILESCCCCSC(C)C(=O)OCc1nc2ccccc2s1
InChIInChI=1S/C15H19NO2S2/c1-3-4-9-19-11(2)15(17)18-10-14-16-12-7-5-6-8-13(12)20-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyLORSKWQXSPOMNV-UHFFFAOYSA-N
XLogP4.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-2-ylmethyl (2R)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 7953638
1,3-benzothiazol-2-ylmethyl (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 7133814
1,3-benzothiazol-2-ylmethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942454
2-(1,3-benzothiazol-2-yl)-N,N-dibutylacetamide
CID 54184308
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylhexanamide
CID 60937392
1,3-benzothiazol-2-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408417
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
1,3-benzothiazol-2-ylmethyl 4-methoxybenzoate
CID 722271
1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
CID 46819687
1-(1,3-benzothiazol-2-ylmethoxy)propan-2-ol
CID 45077749
1-(1,3-benzothiazol-2-yl)-3-ethylheptan-2-one
CID 43125597
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate (CID 60546140) is 1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate is CCCCSC(C)C(=O)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate?
The InChIKey is LORSKWQXSPOMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S2/c1-3-4-9-19-11(2)15(17)18-10-14-16-12-7-5-6-8-13(12)20-14/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate?
1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate has a molecular weight of 309.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-butylsulfanylpropanoate is sourced from PubChem (CID 60546140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).