5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid

C13H13NO4S — CID 81435344

IUPAC5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(Cn2sc3ccccc3c2=O)O1
InChIInChI=1S/C13H13NO4S/c15-12-9-3-1-2-4-11(9)19-14(12)7-8-5-6-10(18-8)13(16)17/h1-4,8,10H,5-7H2,(H,16,17)
InChIKeyUDWHAIHPPMYEGV-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.70
Rot. Bonds3

About 5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid

5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid (PubChem CID 81435344) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid
PubChem CID81435344
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Name5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(Cn2sc3ccccc3c2=O)O1
InChIInChI=1S/C13H13NO4S/c15-12-9-3-1-2-4-11(9)19-14(12)7-8-5-6-10(18-8)13(16)17/h1-4,8,10H,5-7H2,(H,16,17)
InChIKeyUDWHAIHPPMYEGV-UHFFFAOYSA-N
XLogP1.70
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(1-oxophthalazin-2-yl)methyl]oxolane-2-carboxylic acid
CID 62299947
2-[(3-hydroxycyclohexyl)methyl]-1,2-benzothiazol-3-one
CID 114147581
5-(benzotriazol-1-ylmethyl)oxolane-2-carboxylic acid
CID 62299948
5-[(3-bromo-2-methylindol-1-yl)methyl]oxolane-2-carboxylic acid
CID 62829407
2-(2-cyclopropyl-2-hydroxyethyl)-1,2-benzothiazol-3-one
CID 104549606
1-[(3-oxo-1,2-benzothiazol-2-yl)methyl]cyclopropane-1-carboxylic acid
CID 115450800
5-[(3-phenylpyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 62298901
2-hydroxy-3-(3-oxo-1,2-benzothiazol-2-yl)propanoic acid
CID 81435653
5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 65301856
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
5-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]oxolane-2-carboxylic acid
CID 79180651
2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one
CID 67813078

Frequently Asked Questions

What is the IUPAC name of 5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid (CID 81435344) is 5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(Cn2sc3ccccc3c2=O)O1.
What is the InChIKey of 5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid?
The InChIKey is UDWHAIHPPMYEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c15-12-9-3-1-2-4-11(9)19-14(12)7-8-5-6-10(18-8)13(16)17/h1-4,8,10H,5-7H2,(H,16,17).
What are the key properties of 5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid?
5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-oxo-1,2-benzothiazol-2-yl)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 81435344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).