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

C22H19N3O5S — CID 44542058

IUPACmethyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1)c1ccccc1
InChIInChI=1S/C22H19N3O5S/c1-13-23-17-10-15(8-9-19(17)31-13)29-12-16-11-18(25-30-16)21(26)24-20(22(27)28-2)14-6-4-3-5-7-14/h3-11,20H,12H2,1-2H3,(H,24,26)/t20-/m1/s1
InChIKeyKSWPRZZLHWNBRN-HXUWFJFHSA-N
MW437.48 g/mol
LogP3.82
Rot. Bonds7

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

methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate (PubChem CID 44542058) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate
PubChem CID44542058
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Namemethyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1)c1ccccc1
InChIInChI=1S/C22H19N3O5S/c1-13-23-17-10-15(8-9-19(17)31-13)29-12-16-11-18(25-30-16)21(26)24-20(22(27)28-2)14-6-4-3-5-7-14/h3-11,20H,12H2,1-2H3,(H,24,26)/t20-/m1/s1
InChIKeyKSWPRZZLHWNBRN-HXUWFJFHSA-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 (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylacetate
CID 44542360
5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N'-(pyridine-4-carbonyl)-1,2-oxazole-3-carbohydrazide
CID 44541623
methyl (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-phenylacetate
CID 44542358
[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazol-3-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 45233636
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 45252351
N-hexan-3-yl-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 72927326
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-(cyclobutylmethyl)-5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 45183054
N-[(2R)-2-hydroxy-3-methoxypropyl]-2-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,3-oxazole-4-carboxamide
CID 97128643
N-methyl-5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-N-[2-(oxan-2-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 45219552
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate (CID 44542058) is methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
The InChIKey is KSWPRZZLHWNBRN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-13-23-17-10-15(8-9-19(17)31-13)29-12-16-11-18(25-30-16)21(26)24-20(22(27)28-2)14-6-4-3-5-7-14/h3-11,20H,12H2,1-2H3,(H,24,26)/t20-/m1/s1.
What are the key properties of methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
methyl (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-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 (2R)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 44542058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).