methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate

C16H20N2O4S — CID 99799285

IUPACmethyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CN(Cc2ccc3c(c2)sc(=O)n3C)CCO1
InChIInChI=1S/C16H20N2O4S/c1-17-13-4-3-11(7-14(13)23-16(17)20)9-18-5-6-22-12(10-18)8-15(19)21-2/h3-4,7,12H,5-6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyJPFVDJDDDZJMCK-LBPRGKRZSA-N
MW336.41 g/mol
LogP1.36
Rot. Bonds4

About methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate

methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate (PubChem CID 99799285) has the molecular formula C16H20N2O4S and a molecular weight of 336.41 g/mol. Its IUPAC name is methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate
PubChem CID99799285
Molecular FormulaC16H20N2O4S
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Namemethyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate
SMILESCOC(=O)C[C@H]1CN(Cc2ccc3c(c2)sc(=O)n3C)CCO1
InChIInChI=1S/C16H20N2O4S/c1-17-13-4-3-11(7-14(13)23-16(17)20)9-18-5-6-22-12(10-18)8-15(19)21-2/h3-4,7,12H,5-6,8-10H2,1-2H3/t12-/m0/s1
InChIKeyJPFVDJDDDZJMCK-LBPRGKRZSA-N
XLogP1.36
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-[(3-methylphenyl)methyl]morpholin-2-yl]acetate
CID 79822269
methyl 2-[4-[(3-bromophenyl)methyl]morpholin-2-yl]acetate
CID 79822600
methyl 2-[4-(1,2-oxazol-4-ylmethyl)morpholin-2-yl]acetate
CID 115537759
methyl 2-[4-[(2,5-dimethylphenyl)methyl]morpholin-2-yl]acetate
CID 79822519
methyl 5-[[2-(2-methoxy-2-oxoethyl)morpholin-4-yl]methyl]furan-2-carboxylate
CID 79827347
methyl 2-[4-(2-thiophen-3-ylethyl)morpholin-2-yl]acetate
CID 79822869
methyl 2-[4-(2-morpholin-4-ylethyl)morpholin-2-yl]acetate
CID 79822697
methyl 2-[4-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]morpholin-2-yl]acetate
CID 71861742
methyl 2-[4-[[4-(aminomethyl)-2-fluorophenyl]methyl]morpholin-2-yl]acetate
CID 115533910
methyl 2-[(2R)-4-[(2-chlorophenyl)methyl]morpholin-2-yl]acetate
CID 97062552
methyl 2-[4-(1,2,4-oxadiazol-3-ylmethyl)morpholin-2-yl]acetate
CID 115537740
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate (CID 99799285) is methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate is COC(=O)C[C@H]1CN(Cc2ccc3c(c2)sc(=O)n3C)CCO1.
What is the InChIKey of methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate?
The InChIKey is JPFVDJDDDZJMCK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O4S/c1-17-13-4-3-11(7-14(13)23-16(17)20)9-18-5-6-22-12(10-18)8-15(19)21-2/h3-4,7,12H,5-6,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate?
methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate has a molecular weight of 336.41 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)methyl]morpholin-2-yl]acetate is sourced from PubChem (CID 99799285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).