5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid

C13H10N2O4S — CID 44541763

IUPAC5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1nc2cc(OCc3cc(C(=O)O)no3)ccc2s1
InChIInChI=1S/C13H10N2O4S/c1-7-14-10-4-8(2-3-12(10)20-7)18-6-9-5-11(13(16)17)15-19-9/h2-5H,6H2,1H3,(H,16,17)
InChIKeyYVKABHUUVVKGJT-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.87
Rot. Bonds4

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

5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 44541763) has the molecular formula C13H10N2O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is 5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID44541763
Molecular FormulaC13H10N2O4S
Molecular Weight290.30 g/mol
Exact Mass290.04
IUPAC Name5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid
SMILESCc1nc2cc(OCc3cc(C(=O)O)no3)ccc2s1
InChIInChI=1S/C13H10N2O4S/c1-7-14-10-4-8(2-3-12(10)20-7)18-6-9-5-11(13(16)17)15-19-9/h2-5H,6H2,1H3,(H,16,17)
InChIKeyYVKABHUUVVKGJT-UHFFFAOYSA-N
XLogP2.87
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid (CID 44541763) is 5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid is Cc1nc2cc(OCc3cc(C(=O)O)no3)ccc2s1.
What is the InChIKey of 5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is YVKABHUUVVKGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4S/c1-7-14-10-4-8(2-3-12(10)20-7)18-6-9-5-11(13(16)17)15-19-9/h2-5H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid?
5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 290.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,3-benzothiazol-5-yl)oxymethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 44541763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).