[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

C17H20N2O4S2 — CID 7899046

IUPAC[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESC[C@@H]1CN(C(=O)COC(=O)CSc2nc3ccccc3s2)C[C@@H](C)O1
InChIInChI=1S/C17H20N2O4S2/c1-11-7-19(8-12(2)23-11)15(20)9-22-16(21)10-24-17-18-13-5-3-4-6-14(13)25-17/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyOHXGBVBVSZEYRJ-VXGBXAGGSA-N
MW380.49 g/mol
LogP2.57
Rot. Bonds5

About [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (PubChem CID 7899046) has the molecular formula C17H20N2O4S2 and a molecular weight of 380.49 g/mol. Its IUPAC name is [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
PubChem CID7899046
Molecular FormulaC17H20N2O4S2
Molecular Weight380.49 g/mol
Exact Mass380.09
IUPAC Name[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
SMILESC[C@@H]1CN(C(=O)COC(=O)CSc2nc3ccccc3s2)C[C@@H](C)O1
InChIInChI=1S/C17H20N2O4S2/c1-11-7-19(8-12(2)23-11)15(20)9-22-16(21)10-24-17-18-13-5-3-4-6-14(13)25-17/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyOHXGBVBVSZEYRJ-VXGBXAGGSA-N
XLogP2.57
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 16541354
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3420218
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 8642798
3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2381977
S-[1-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]azetidin-3-yl] ethanethioate
CID 142668609
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]ethanone
CID 2352673
dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132314
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 7898916
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(8-chloronaphthalen-1-yl)sulfanylacetate
CID 7702097

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The IUPAC name of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate (CID 7899046) is [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The canonical SMILES for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is C[C@@H]1CN(C(=O)COC(=O)CSc2nc3ccccc3s2)C[C@@H](C)O1.
What is the InChIKey of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
The InChIKey is OHXGBVBVSZEYRJ-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H20N2O4S2/c1-11-7-19(8-12(2)23-11)15(20)9-22-16(21)10-24-17-18-13-5-3-4-6-14(13)25-17/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate?
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate has a molecular weight of 380.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7899046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).