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

C22H19N3O5S — CID 44542206

IUPACmethyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(COc2cccc3sc(C)nc23)on1)c1ccccc1
InChIInChI=1S/C22H19N3O5S/c1-13-23-20-17(9-6-10-18(20)31-13)29-12-15-11-16(25-30-15)21(26)24-19(22(27)28-2)14-7-4-3-5-8-14/h3-11,19H,12H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyYXBKKJXISGIAMQ-IBGZPJMESA-N
MW437.48 g/mol
LogP3.82
Rot. Bonds7

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

methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate (PubChem CID 44542206) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate
PubChem CID44542206
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Namemethyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(COc2cccc3sc(C)nc23)on1)c1ccccc1
InChIInChI=1S/C22H19N3O5S/c1-13-23-20-17(9-6-10-18(20)31-13)29-12-15-11-16(25-30-15)21(26)24-19(22(27)28-2)14-7-4-3-5-8-14/h3-11,19H,12H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyYXBKKJXISGIAMQ-IBGZPJMESA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate (CID 44542206) is methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)c1cc(COc2cccc3sc(C)nc23)on1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
The InChIKey is YXBKKJXISGIAMQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-13-23-20-17(9-6-10-18(20)31-13)29-12-15-11-16(25-30-15)21(26)24-19(22(27)28-2)14-7-4-3-5-8-14/h3-11,19H,12H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate?
methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-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 (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-4-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 44542206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).