ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate

C12H14N2O4S — CID 171866300

IUPACethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc2sc(N)nc2c1
InChIInChI=1S/C12H14N2O4S/c1-2-18-11(17)10(16)9(15)6-3-4-8-7(5-6)14-12(13)19-8/h3-5,9-10,15-16H,2H2,1H3,(H2,13,14)
InChIKeyXSQNKCIAGXUQGP-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.84
Rot. Bonds4

About ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate

ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate (PubChem CID 171866300) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate
PubChem CID171866300
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Nameethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1ccc2sc(N)nc2c1
InChIInChI=1S/C12H14N2O4S/c1-2-18-11(17)10(16)9(15)6-3-4-8-7(5-6)14-12(13)19-8/h3-5,9-10,15-16H,2H2,1H3,(H2,13,14)
InChIKeyXSQNKCIAGXUQGP-UHFFFAOYSA-N
XLogP0.84
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanoate
CID 171866301
methyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate
CID 171864257
ethyl 3-[4-(2-amino-5-methyl-1,3-thiazol-4-yl)phenyl]-2,3-dihydroxypropanoate
CID 171867072
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate
CID 171866331
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 3-[4-amino-3-(hydroxymethyl)phenyl]-2,3-dihydroxypropanoate
CID 171866211
5-(1-bromoethyl)-1,3-benzothiazol-2-amine
CID 21401463
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
ethyl 2,3-dihydroxy-3-(1H-indazol-5-yl)propanoate
CID 171866255

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate (CID 171866300) is ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1ccc2sc(N)nc2c1.
What is the InChIKey of ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate?
The InChIKey is XSQNKCIAGXUQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-18-11(17)10(16)9(15)6-3-4-8-7(5-6)14-12(13)19-8/h3-5,9-10,15-16H,2H2,1H3,(H2,13,14).
What are the key properties of ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate?
ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate has a molecular weight of 282.32 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).