1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate

C17H16N2O4S2 — CID 31706891

IUPAC1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
SMILESO=C(CNS(=O)(=O)Cc1ccccc1)OCc1nc2ccccc2s1
InChIInChI=1S/C17H16N2O4S2/c20-17(10-18-25(21,22)12-13-6-2-1-3-7-13)23-11-16-19-14-8-4-5-9-15(14)24-16/h1-9,18H,10-12H2
InChIKeyPJRNYVGCHVFDPK-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.46
Rot. Bonds7

About 1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate

1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate (PubChem CID 31706891) has the molecular formula C17H16N2O4S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
PubChem CID31706891
Molecular FormulaC17H16N2O4S2
Molecular Weight376.46 g/mol
Exact Mass376.06
IUPAC Name1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
SMILESO=C(CNS(=O)(=O)Cc1ccccc1)OCc1nc2ccccc2s1
InChIInChI=1S/C17H16N2O4S2/c20-17(10-18-25(21,22)12-13-6-2-1-3-7-13)23-11-16-19-14-8-4-5-9-15(14)24-16/h1-9,18H,10-12H2
InChIKeyPJRNYVGCHVFDPK-UHFFFAOYSA-N
XLogP2.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzothiazol-2-ylmethyl 2-(4-phenylphenyl)acetate
CID 7703664
1,3-benzothiazol-2-ylmethyl 2-phenylsulfanylacetate
CID 78765396
1,3-benzothiazol-2-ylmethyl 2-(4-methylphenyl)acetate
CID 60604347
1,3-benzothiazol-2-ylmethyl 2-(adamantane-1-carbonylamino)acetate
CID 8002354
1,3-benzothiazol-2-ylmethyl 3-quinolin-2-ylpropanoate
CID 29486192
1,3-benzothiazol-2-ylmethyl 3-benzamidobutanoate
CID 46819687
1,3-benzothiazol-2-ylmethyl (3S)-3-benzamido-3-phenylpropanoate
CID 7214705
1,3-benzothiazol-2-ylmethyl 2-(2,6-dichlorophenyl)acetate
CID 2391041
1,3-benzothiazol-2-ylmethyl 2-(phenoxymethyl)benzoate
CID 7653236
1,3-benzothiazol-2-ylmethyl 2-(2-phenylphenoxy)acetate
CID 8919415
1,3-benzothiazol-2-ylmethyl thiophene-2-carboxylate
CID 1243333
methyl 2-(1,3-benzothiazol-2-ylmethylsulfonyl)acetate
CID 102543994

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate (CID 31706891) is 1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate is O=C(CNS(=O)(=O)Cc1ccccc1)OCc1nc2ccccc2s1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate?
The InChIKey is PJRNYVGCHVFDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S2/c20-17(10-18-25(21,22)12-13-6-2-1-3-7-13)23-11-16-19-14-8-4-5-9-15(14)24-16/h1-9,18H,10-12H2.
What are the key properties of 1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate?
1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate has a molecular weight of 376.46 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate is sourced from PubChem (CID 31706891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).