ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate

C12H13NO5S — CID 171866331

IUPACethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H13NO5S/c1-2-18-11(16)10(15)9(14)6-3-4-7-8(5-6)19-12(17)13-7/h3-5,9-10,14-15H,2H2,1H3,(H,13,17)
InChIKeyNXVVJYBVYQNMND-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.55
Rot. Bonds4

About ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate

ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate (PubChem CID 171866331) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate
PubChem CID171866331
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Nameethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H13NO5S/c1-2-18-11(16)10(15)9(14)6-3-4-7-8(5-6)19-12(17)13-7/h3-5,9-10,14-15H,2H2,1H3,(H,13,17)
InChIKeyNXVVJYBVYQNMND-UHFFFAOYSA-N
XLogP0.55
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate
CID 171895820
6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one
CID 171862263
ethyl 3-(2-amino-1,3-benzothiazol-6-yl)-2,3-dihydroxypropanoate
CID 171866301
ethyl 2,3-dihydroxy-3-(1H-indazol-5-yl)propanoate
CID 171866255
ethyl 3-(2-amino-1,3-benzothiazol-5-yl)-2,3-dihydroxypropanoate
CID 171866300
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate
CID 171867124
ethyl 3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 74828202
ethyl 3-(4-aminophenyl)-2,3-dihydroxypropanoate
CID 171865608
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
6-[hydroxy-(4-methoxyphenyl)methyl]-3H-1,3-benzothiazol-2-one
CID 19811964
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate (CID 171866331) is ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate is CCOC(=O)C(O)C(O)c1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate?
The InChIKey is NXVVJYBVYQNMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-2-18-11(16)10(15)9(14)6-3-4-7-8(5-6)19-12(17)13-7/h3-5,9-10,14-15H,2H2,1H3,(H,13,17).
What are the key properties of ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate?
ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate has a molecular weight of 283.31 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate is sourced from PubChem (CID 171866331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).