methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate

C11H10NO4S- — CID 89421725

IUPACmethyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate
SMILESCOC(=O)CCc1ccc2c(c1)sc(=O)n2[O-]
InChIInChI=1S/C11H10NO4S/c1-16-10(13)5-3-7-2-4-8-9(6-7)17-11(14)12(8)15/h2,4,6H,3,5H2,1H3/q-1
InChIKeyWOHOMMJULNMYCS-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.51
Rot. Bonds3

About methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate

methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate (PubChem CID 89421725) has the molecular formula C11H10NO4S- and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate
PubChem CID89421725
Molecular FormulaC11H10NO4S-
Molecular Weight252.27 g/mol
Exact Mass252.03
IUPAC Namemethyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate
SMILESCOC(=O)CCc1ccc2c(c1)sc(=O)n2[O-]
InChIInChI=1S/C11H10NO4S/c1-16-10(13)5-3-7-2-4-8-9(6-7)17-11(14)12(8)15/h2,4,6H,3,5H2,1H3/q-1
InChIKeyWOHOMMJULNMYCS-UHFFFAOYSA-N
XLogP1.51
TPSA71.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanoate
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methyl 3-(1,3-benzothiazol-5-yl)propanoate
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methyl 5-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)amino]-5-oxopentanoate
CID 22577323
methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
methyl 3-pyridin-4-ylpropanoate
CID 3704115
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-(3-amino-4-bromophenyl)propanoate
CID 84709341
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CID 15486660

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate?
The IUPAC name of methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate (CID 89421725) is methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate.
What is the SMILES notation for methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate?
The canonical SMILES for methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate is COC(=O)CCc1ccc2c(c1)sc(=O)n2[O-].
What is the InChIKey of methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate?
The InChIKey is WOHOMMJULNMYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10NO4S/c1-16-10(13)5-3-7-2-4-8-9(6-7)17-11(14)12(8)15/h2,4,6H,3,5H2,1H3/q-1.
What are the key properties of methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate?
methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate has a molecular weight of 252.27 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-oxido-2-oxo-1,3-benzothiazol-6-yl)propanoate is sourced from PubChem (CID 89421725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).