methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate

C12H13NO5S — CID 171895820

IUPACmethyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H13NO5S/c1-18-10(15)5-8(14)11(16)6-2-3-7-9(4-6)19-12(17)13-7/h2-4,8,11,14,16H,5H2,1H3,(H,13,17)
InChIKeyMPKTUCVQIKTRDD-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.55
Rot. Bonds4

About methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate

methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate (PubChem CID 171895820) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate.

Molecular Properties

Compound Namemethyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate
PubChem CID171895820
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Namemethyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate
SMILESCOC(=O)CC(O)C(O)c1ccc2[nH]c(=O)sc2c1
InChIInChI=1S/C12H13NO5S/c1-18-10(15)5-8(14)11(16)6-2-3-7-9(4-6)19-12(17)13-7/h2-4,8,11,14,16H,5H2,1H3,(H,13,17)
InChIKeyMPKTUCVQIKTRDD-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

6-(3-chloro-1,2-dihydroxypropyl)-3H-1,3-benzothiazol-2-one
CID 171862263
ethyl 2,3-dihydroxy-3-(2-oxo-3H-1,3-benzothiazol-6-yl)propanoate
CID 171866331
methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate
CID 171896430
methyl 3,4-dihydroxy-4-(4-oxo-1H-quinolin-6-yl)butanoate
CID 171896381
methyl 3,4-dihydroxy-4-(1H-indol-6-yl)butanoate
CID 171895762
methyl 4-(4-chloro-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895113
methyl 3,4-dihydroxy-4-(2-oxo-1,3-dihydroindol-5-yl)butanoate
CID 171895821
methyl 5-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2-hydroxybenzoate
CID 171896189
methyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171896182
methyl 4-(4-cyano-3-methylphenyl)-3,4-dihydroxybutanoate
CID 171895641
methyl 4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanoate
CID 171895507
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate?
The IUPAC name of methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate (CID 171895820) is methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate.
What is the SMILES notation for methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate?
The canonical SMILES for methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate is COC(=O)CC(O)C(O)c1ccc2[nH]c(=O)sc2c1.
What is the InChIKey of methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate?
The InChIKey is MPKTUCVQIKTRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-18-10(15)5-8(14)11(16)6-2-3-7-9(4-6)19-12(17)13-7/h2-4,8,11,14,16H,5H2,1H3,(H,13,17).
What are the key properties of methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate?
methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate 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 methyl 3,4-dihydroxy-4-(2-oxo-3H-1,3-benzothiazol-6-yl)butanoate is sourced from PubChem (CID 171895820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).