methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate

C17H16N2O3S — CID 59021617

IUPACmethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H16N2O3S/c1-22-16(21)14(10-11-6-8-12(20)9-7-11)19-17-18-13-4-2-3-5-15(13)23-17/h2-9,14,20H,10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyOEUIBWDMUOYIDW-AWEZNQCLSA-N
MW328.39 g/mol
LogP3.20
Rot. Bonds5

About methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 59021617) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID59021617
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc2ccccc2s1
InChIInChI=1S/C17H16N2O3S/c1-22-16(21)14(10-11-6-8-12(20)9-7-11)19-17-18-13-4-2-3-5-15(13)23-17/h2-9,14,20H,10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyOEUIBWDMUOYIDW-AWEZNQCLSA-N
XLogP3.20
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate (CID 59021617) is methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)Nc1nc2ccccc2s1.
What is the InChIKey of methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is OEUIBWDMUOYIDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-22-16(21)14(10-11-6-8-12(20)9-7-11)19-17-18-13-4-2-3-5-15(13)23-17/h2-9,14,20H,10H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 328.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-benzothiazol-2-ylamino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 59021617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).