[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

C18H16N2O3S2 — CID 7803309

IUPAC[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESCNC(=O)COC(=O)c1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C18H16N2O3S2/c1-19-16(21)10-23-17(22)13-7-3-2-6-12(13)11-24-18-20-14-8-4-5-9-15(14)25-18/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyVOCXKTASJIDWBF-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.49
Rot. Bonds6

About [2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate

[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (PubChem CID 7803309) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
PubChem CID7803309
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
SMILESCNC(=O)COC(=O)c1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C18H16N2O3S2/c1-19-16(21)10-23-17(22)13-7-3-2-6-12(13)11-24-18-20-14-8-4-5-9-15(14)25-18/h2-9H,10-11H2,1H3,(H,19,21)
InChIKeyVOCXKTASJIDWBF-UHFFFAOYSA-N
XLogP3.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803319
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 8980676
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 26197642
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-(1,3-thiazol-2-yl)benzamide
CID 8762764
[2-(methylamino)-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 2436417
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
[2-(tert-butylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoate
CID 7362116
dimethyl 5-amino-3-(1,3-benzothiazol-2-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7465237
[2-(methylamino)-2-oxoethyl] 2-benzylbenzoate
CID 18074052
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate (CID 7803309) is [2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is CNC(=O)COC(=O)c1ccccc1CSc1nc2ccccc2s1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
The InChIKey is VOCXKTASJIDWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-19-16(21)10-23-17(22)13-7-3-2-6-12(13)11-24-18-20-14-8-4-5-9-15(14)25-18/h2-9H,10-11H2,1H3,(H,19,21).
What are the key properties of [2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate?
[2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate has a molecular weight of 372.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate is sourced from PubChem (CID 7803309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).