methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate

C22H19N3O5S — CID 44542360

IUPACmethyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1coc(COc2ccc3sc(C)nc3c2)n1)c1ccccc1
InChIInChI=1S/C22H19N3O5S/c1-13-23-16-10-15(8-9-18(16)31-13)29-12-19-24-17(11-30-19)21(26)25-20(22(27)28-2)14-6-4-3-5-7-14/h3-11,20H,12H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyYNNKLUMUGIODFC-FQEVSTJZSA-N
MW437.48 g/mol
LogP3.82
Rot. Bonds7

About methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate

methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate (PubChem CID 44542360) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate
PubChem CID44542360
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Namemethyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1coc(COc2ccc3sc(C)nc3c2)n1)c1ccccc1
InChIInChI=1S/C22H19N3O5S/c1-13-23-16-10-15(8-9-18(16)31-13)29-12-19-24-17(11-30-19)21(26)25-20(22(27)28-2)14-6-4-3-5-7-14/h3-11,20H,12H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyYNNKLUMUGIODFC-FQEVSTJZSA-N
XLogP3.82
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate
CID 44542058
N-hexan-3-yl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 72927326
N-[(2R)-2-hydroxy-3-methoxypropyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 97128643
N-[(1R)-1-(1H-imidazol-2-yl)ethyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 95221880
N-[(2S)-2,3-dihydroxypropyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 56749315
2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 42508088
N-[3-(dimethylamino)-2-methylpropyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 72879673
N-[(2S)-1-amino-1-oxopropan-2-yl]-N-methyl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 95218793
N-[(2S)-2-hydroxypropyl]-N-methyl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 95209846
2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-1,3-oxazole-4-carboxamide
CID 97148539
2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-propan-2-yl-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 56754794
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazol-4-yl]methanone
CID 45240305

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate (CID 44542360) is methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)c1coc(COc2ccc3sc(C)nc3c2)n1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate?
The InChIKey is YNNKLUMUGIODFC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-13-23-16-10-15(8-9-18(16)31-13)29-12-19-24-17(11-30-19)21(26)25-20(22(27)28-2)14-6-4-3-5-7-14/h3-11,20H,12H2,1-2H3,(H,25,26)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate?
methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate has a molecular weight of 437.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 44542360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).