2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

C16H20N2O2S2 — CID 2999229

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)C(C)Sc2nc3ccccc3s2)CC(C)O1
InChIInChI=1S/C16H20N2O2S2/c1-10-8-18(9-11(2)20-10)15(19)12(3)21-16-17-13-6-4-5-7-14(13)22-16/h4-7,10-12H,8-9H2,1-3H3
InChIKeyPWBQKANUCZNHCB-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.41
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (PubChem CID 2999229) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
PubChem CID2999229
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)C(C)Sc2nc3ccccc3s2)CC(C)O1
InChIInChI=1S/C16H20N2O2S2/c1-10-8-18(9-11(2)20-10)15(19)12(3)21-16-17-13-6-4-5-7-14(13)22-16/h4-7,10-12H,8-9H2,1-3H3
InChIKeyPWBQKANUCZNHCB-UHFFFAOYSA-N
XLogP3.41
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Morpholino)thiobenzothiazole
CID 7619
2-(2-Benzothiazolyloxy)-N-methyl-N-phenylacetamide
CID 91716
2-(4-Morpholinyldithio)benzothiazole
CID 7231
2-(6-Aminobenzothiazol-2-ylthio)-1-morpholin-4-ylethan-1-one
CID 728689
Benzothiazolethiol, 2-ethoxycarbonylmethyl-
CID 46370
ST050344
CID 567790
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethanone
CID 660098
N-(4-Morpholinophenyl)benzo[d]thiazole-2-carboxamide
CID 900711
3-(1,3-Benzothiazol-2-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2095566
1-[(1,3-Benzothiazol-2-ylthio)methyl]-2-azepanone
CID 659684
4-[(2-Methylsulfanyl-1,3-benzothiazol-5-yl)sulfonyl]morpholine
CID 2226223
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 973052

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (CID 2999229) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is CC1CN(C(=O)C(C)Sc2nc3ccccc3s2)CC(C)O1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The InChIKey is PWBQKANUCZNHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-10-8-18(9-11(2)20-10)15(19)12(3)21-16-17-13-6-4-5-7-14(13)22-16/h4-7,10-12H,8-9H2,1-3H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one has a molecular weight of 336.48 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is sourced from PubChem (CID 2999229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).