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

C23H21N3O5S — CID 44541498

IUPACmethyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1
InChIInChI=1S/C23H21N3O5S/c1-14-24-18-11-16(8-9-21(18)32-14)30-13-17-12-19(26-31-17)22(27)25-20(23(28)29-2)10-15-6-4-3-5-7-15/h3-9,11-12,20H,10,13H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyYWHLUPKOVWRMPF-FQEVSTJZSA-N
MW451.50 g/mol
LogP3.69
Rot. Bonds8

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

methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate (PubChem CID 44541498) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate
PubChem CID44541498
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Namemethyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1
InChIInChI=1S/C23H21N3O5S/c1-14-24-18-11-16(8-9-21(18)32-14)30-13-17-12-19(26-31-17)22(27)25-20(23(28)29-2)10-15-6-4-3-5-7-15/h3-9,11-12,20H,10,13H2,1-2H3,(H,25,27)/t20-/m0/s1
InChIKeyYWHLUPKOVWRMPF-FQEVSTJZSA-N
XLogP3.69
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.69
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-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate (CID 44541498) is methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(COc2ccc3sc(C)nc3c2)on1.
What is the InChIKey of methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is YWHLUPKOVWRMPF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-14-24-18-11-16(8-9-21(18)32-14)30-13-17-12-19(26-31-17)22(27)25-20(23(28)29-2)10-15-6-4-3-5-7-15/h3-9,11-12,20H,10,13H2,1-2H3,(H,25,27)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 451.50 g/mol, XLogP of 3.69, 8 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-5-yl)oxymethyl]-1,2-oxazole-3-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 44541498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).