methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate

C19H18N2O3S — CID 58470418

IUPACmethyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C19H18N2O3S/c1-24-19(23)15(11-13-7-3-2-4-8-13)20-17(22)12-18-21-14-9-5-6-10-16(14)25-18/h2-10,15H,11-12H2,1H3,(H,20,22)
InChIKeyMTTRDJDXDDACBT-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.74
Rot. Bonds6

About methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate

methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate (PubChem CID 58470418) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
PubChem CID58470418
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Namemethyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)Cc1nc2ccccc2s1
InChIInChI=1S/C19H18N2O3S/c1-24-19(23)15(11-13-7-3-2-4-8-13)20-17(22)12-18-21-14-9-5-6-10-16(14)25-18/h2-10,15H,11-12H2,1H3,(H,20,22)
InChIKeyMTTRDJDXDDACBT-UHFFFAOYSA-N
XLogP2.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl 2-[4-(1,3-benzothiazol-2-yl)butanoylamino]-3-(1H-indol-3-yl)propanoate
CID 4878259
methyl (2S)-2-[[(2S)-2-acetamido-3-(1,3-benzothiazol-2-yldisulfanyl)propanoyl]amino]-3-phenylpropanoate
CID 118001359
methyl (2S)-3-amino-2-[(2-phenylacetyl)amino]propanoate
CID 54366760
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
methyl (2S)-2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]amino]-3-phenylpropanoate
CID 39335890
benzyl N-[(2S)-1-[3-(1,3-benzothiazol-2-yl)propylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55936649
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
N'-acetyl-2-(1,3-benzothiazol-2-yl)acetohydrazide
CID 10634351

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate (CID 58470418) is methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)Cc1nc2ccccc2s1.
What is the InChIKey of methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate?
The InChIKey is MTTRDJDXDDACBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-24-19(23)15(11-13-7-3-2-4-8-13)20-17(22)12-18-21-14-9-5-6-10-16(14)25-18/h2-10,15H,11-12H2,1H3,(H,20,22).
What are the key properties of methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 354.43 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,3-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 58470418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).