5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid

C13H12N2O4S — CID 102687647

IUPAC5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2nc3ccccc3s2)O1
InChIInChI=1S/C13H12N2O4S/c16-11(8-5-6-9(19-8)12(17)18)15-13-14-7-3-1-2-4-10(7)20-13/h1-4,8-9H,5-6H2,(H,17,18)(H,14,15,16)
InChIKeyKRICLIAYGQKQTP-UHFFFAOYSA-N
MW292.32 g/mol
LogP1.87
Rot. Bonds3

About 5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid

5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 102687647) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID102687647
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)Nc2nc3ccccc3s2)O1
InChIInChI=1S/C13H12N2O4S/c16-11(8-5-6-9(19-8)12(17)18)15-13-14-7-3-1-2-4-10(7)20-13/h1-4,8-9H,5-6H2,(H,17,18)(H,14,15,16)
InChIKeyKRICLIAYGQKQTP-UHFFFAOYSA-N
XLogP1.87
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 4153811
(1R,2R,3R,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100703796
(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98563078
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
N-(1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 24705272
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 4971632
N-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
N-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 2836976
2-amino-N-(1,3-benzothiazol-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119672105

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid (CID 102687647) is 5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid is O=C(O)C1CCC(C(=O)Nc2nc3ccccc3s2)O1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is KRICLIAYGQKQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-11(8-5-6-9(19-8)12(17)18)15-13-14-7-3-1-2-4-10(7)20-13/h1-4,8-9H,5-6H2,(H,17,18)(H,14,15,16).
What are the key properties of 5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid?
5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102687647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).