ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate

C13H15NO4S2 — CID 170537183

IUPACethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(O)CSc1nc2ccc(CO)cc2s1
InChIInChI=1S/C13H15NO4S2/c1-2-18-12(17)10(16)7-19-13-14-9-4-3-8(6-15)5-11(9)20-13/h3-5,10,15-16H,2,6-7H2,1H3
InChIKeyGYJVVRUTUHZZFR-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.80
Rot. Bonds6

About ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate

ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate (PubChem CID 170537183) has the molecular formula C13H15NO4S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate
PubChem CID170537183
Molecular FormulaC13H15NO4S2
Molecular Weight313.40 g/mol
Exact Mass313.04
IUPAC Nameethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(O)CSc1nc2ccc(CO)cc2s1
InChIInChI=1S/C13H15NO4S2/c1-2-18-12(17)10(16)7-19-13-14-9-4-3-8(6-15)5-11(9)20-13/h3-5,10,15-16H,2,6-7H2,1H3
InChIKeyGYJVVRUTUHZZFR-UHFFFAOYSA-N
XLogP1.80
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-2-(4-methylphenyl)acetate
CID 54452221
2-ethylsulfanyl-6-methyl-1,3-benzothiazole
CID 119093087
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
CID 70410872
6-ethyl-2-[(6-ethyl-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 18330964
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanoate
CID 171866301
ethyl 2-[[6-(3-methylbutanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613268
4-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(hydroxymethyl)phenyl]-2-methylbutane-1,3-diol
CID 5017341
ethyl 2-[3-[[2-(2,2-difluoroethylsulfanyl)-1,3-benzothiazol-6-yl]carbamoyl]-2-pyridinyl]acetate
CID 3772508
ethyl 2-[[6-(2,2-dimethylpropanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]acetate
CID 23613269
3-amino-N-(2-propylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 165354359
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
CID 57414563
2-(2-ethylhexylsulfanyl)-1,3-benzothiazol-6-amine
CID 63464270

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate (CID 170537183) is ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate is CCOC(=O)C(O)CSc1nc2ccc(CO)cc2s1.
What is the InChIKey of ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
The InChIKey is GYJVVRUTUHZZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S2/c1-2-18-12(17)10(16)7-19-13-14-9-4-3-8(6-15)5-11(9)20-13/h3-5,10,15-16H,2,6-7H2,1H3.
What are the key properties of ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate?
ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate has a molecular weight of 313.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[[6-(hydroxymethyl)-1,3-benzothiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 170537183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).