methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

C12H14N2O2S2 — CID 63034653

IUPACmethyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSc1nc2ccccc2s1
InChIInChI=1S/C12H14N2O2S2/c1-16-11(15)8(13)6-7-17-12-14-9-4-2-3-5-10(9)18-12/h2-5,8H,6-7,13H2,1H3
InChIKeyPMZGZAOHAYQUOK-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.28
Rot. Bonds5

About methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (PubChem CID 63034653) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
PubChem CID63034653
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC Namemethyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSc1nc2ccccc2s1
InChIInChI=1S/C12H14N2O2S2/c1-16-11(15)8(13)6-7-17-12-14-9-4-2-3-5-10(9)18-12/h2-5,8H,6-7,13H2,1H3
InChIKeyPMZGZAOHAYQUOK-UHFFFAOYSA-N
XLogP2.28
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
CID 59245507
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyethoxy)acetamide
CID 79676474
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate
CID 23180026
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl N-phenylcarbamate
CID 2731993
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The IUPAC name of methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate (CID 63034653) is methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is COC(=O)C(N)CCSc1nc2ccccc2s1.
What is the InChIKey of methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
The InChIKey is PMZGZAOHAYQUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-16-11(15)8(13)6-7-17-12-14-9-4-2-3-5-10(9)18-12/h2-5,8H,6-7,13H2,1H3.
What are the key properties of methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate?
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate has a molecular weight of 282.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate is sourced from PubChem (CID 63034653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).