1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

C14H16N2O3S — CID 81208144

IUPAC1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C14H16N2O3S/c1-9-7-19-11(6-17)5-16(9)14(18)10-2-3-12-13(4-10)20-8-15-12/h2-4,8-9,11,17H,5-7H2,1H3
InChIKeyITHWYSSTHVEMNC-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.52
Rot. Bonds2

About 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 81208144) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID81208144
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1ccc2ncsc2c1
InChIInChI=1S/C14H16N2O3S/c1-9-7-19-11(6-17)5-16(9)14(18)10-2-3-12-13(4-10)20-8-15-12/h2-4,8-9,11,17H,5-7H2,1H3
InChIKeyITHWYSSTHVEMNC-UHFFFAOYSA-N
XLogP1.52
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-amino-3-bromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81202851
(3-bromo-4-fluorophenyl)-[(2R,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 97250594
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 81208164
(6-amino-3-pyridinyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81212789
(3,5-dibromophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 103909324
[3-(chloromethyl)phenyl]-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 81203352
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[3-methyl-4-(methylamino)phenyl]methanone
CID 81213448
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 81203609
N'-hydroxy-3-[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]benzenecarboximidamide
CID 81198524
1,3-benzothiazol-6-yl-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 7096348
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410984
[2-(hydroxymethyl)-5-methylmorpholin-4-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 81208500

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (CID 81208144) is 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is CC1COC(CO)CN1C(=O)c1ccc2ncsc2c1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is ITHWYSSTHVEMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-7-19-11(6-17)5-16(9)14(18)10-2-3-12-13(4-10)20-8-15-12/h2-4,8-9,11,17H,5-7H2,1H3.
What are the key properties of 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone has a molecular weight of 292.36 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 81208144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).