3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C15H14N2O4S — CID 3056552

IUPAC3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H14N2O4S/c18-13(11-8-5-6-9(21-8)12(11)14(19)20)17-15-16-7-3-1-2-4-10(7)22-15/h1-4,8-9,11-12H,5-6H2,(H,19,20)(H,16,17,18)
InChIKeyDELRSWOLZGRLEO-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.11
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 3056552) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID3056552
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(O2)C1C(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H14N2O4S/c18-13(11-8-5-6-9(21-8)12(11)14(19)20)17-15-16-7-3-1-2-4-10(7)22-15/h1-4,8-9,11-12H,5-6H2,(H,19,20)(H,16,17,18)
InChIKeyDELRSWOLZGRLEO-UHFFFAOYSA-N
XLogP2.11
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 3056552) is 3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(O2)C1C(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is DELRSWOLZGRLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-13(11-8-5-6-9(21-8)12(11)14(19)20)17-15-16-7-3-1-2-4-10(7)22-15/h1-4,8-9,11-12H,5-6H2,(H,19,20)(H,16,17,18).
What are the key properties of 3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 3056552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).