4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate

C14H20N2O3S2 — CID 8804966

IUPAC4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C14H20N2O3S2/c1-11(16(2)9-5-6-10-21(17,18)19)14-15-12-7-3-4-8-13(12)20-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,17,18,19)/t11-/m1/s1
InChIKeyRYUBIXHOMRXFLV-LLVKDONJSA-N
MW328.46 g/mol
LogP1.20
Rot. Bonds7

About 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate

4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate (PubChem CID 8804966) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate
PubChem CID8804966
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate
SMILESC[C@H](c1nc2ccccc2s1)[NH+](C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C14H20N2O3S2/c1-11(16(2)9-5-6-10-21(17,18)19)14-15-12-7-3-4-8-13(12)20-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,17,18,19)/t11-/m1/s1
InChIKeyRYUBIXHOMRXFLV-LLVKDONJSA-N
XLogP1.20
TPSA74.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2-bromoanilino)-2-oxoethyl]-methylazanium
CID 9047785
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(2-methylsulfonylanilino)-2-oxoethyl]azanium
CID 8805160
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9047418
1-(1,3-benzothiazol-2-yl)ethyl methanesulfonate
CID 18932378
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135722476
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284735
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]methyl]azanium
CID 9284737
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9047220
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(5-ethyl-2,3-dioxoindol-1-yl)methyl]-methylazanium
CID 9284835
2-(1,3-benzothiazol-2-ylsulfanyl)ethanesulfonate
CID 3789139
[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-(naphthalen-1-ylamino)-2-oxoethyl]azanium
CID 9047486

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate (CID 8804966) is 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate is C[C@H](c1nc2ccccc2s1)[NH+](C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate?
The InChIKey is RYUBIXHOMRXFLV-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-11(16(2)9-5-6-10-21(17,18)19)14-15-12-7-3-4-8-13(12)20-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,17,18,19)/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate?
4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate has a molecular weight of 328.46 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylazaniumyl]butane-1-sulfonate is sourced from PubChem (CID 8804966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).