[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

C18H14N2O2S2 — CID 7803319

IUPAC[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESC[C@H](C#N)OC(=O)c1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C18H14N2O2S2/c1-12(10-19)22-17(21)14-7-3-2-6-13(14)11-23-18-20-15-8-4-5-9-16(15)24-18/h2-9,12H,11H2,1H3/t12-/m1/s1
InChIKeyJYMGVGAGCAFLOY-GFCCVEGCSA-N
MW354.46 g/mol
LogP4.66
Rot. Bonds5

About [(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7803319) has the molecular formula C18H14N2O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7803319
Molecular FormulaC18H14N2O2S2
Molecular Weight354.46 g/mol
Exact Mass354.05
IUPAC Name[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESC[C@H](C#N)OC(=O)c1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C18H14N2O2S2/c1-12(10-19)22-17(21)14-7-3-2-6-13(14)11-23-18-20-15-8-4-5-9-16(15)24-18/h2-9,12H,11H2,1H3/t12-/m1/s1
InChIKeyJYMGVGAGCAFLOY-GFCCVEGCSA-N
XLogP4.66
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803309
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 8980676
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 26197642
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1,3-thiazol-2-yl)benzamide
CID 8762764
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118435
(1-amino-1-oxopropan-2-yl) 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 18080436

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (CID 7803319) is [(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is C[C@H](C#N)OC(=O)c1ccccc1CSc1nc2ccccc2s1.
What is the InChIKey of [(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is JYMGVGAGCAFLOY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H14N2O2S2/c1-12(10-19)22-17(21)14-7-3-2-6-13(14)11-23-18-20-15-8-4-5-9-16(15)24-18/h2-9,12H,11H2,1H3/t12-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 354.46 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7803319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).