3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid

C14H12N2O3S — CID 117465769

IUPAC3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(-c3cc(C(=O)O)on3)cc2s1
InChIInChI=1S/C14H12N2O3S/c1-7(2)13-15-9-4-3-8(5-12(9)20-13)10-6-11(14(17)18)19-16-10/h3-7H,1-2H3,(H,17,18)
InChIKeyUKCQKZKCBKXDOW-UHFFFAOYSA-N
MW288.33 g/mol
LogP3.77
Rot. Bonds3

About 3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid

3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117465769) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117465769
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)c1nc2ccc(-c3cc(C(=O)O)on3)cc2s1
InChIInChI=1S/C14H12N2O3S/c1-7(2)13-15-9-4-3-8(5-12(9)20-13)10-6-11(14(17)18)19-16-10/h3-7H,1-2H3,(H,17,18)
InChIKeyUKCQKZKCBKXDOW-UHFFFAOYSA-N
XLogP3.77
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375400
1-methyl-3-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrazol-5-amine
CID 117433998
3-(4-methoxy-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 82371581
3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid
CID 117498666
3-[3-(difluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115527352
3-(3-chloro-2H-indazol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117413920
3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375835
3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117361899
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117433603
1-(2-propan-2-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxylic acid
CID 117407859
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507

Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid (CID 117465769) is 3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid is CC(C)c1nc2ccc(-c3cc(C(=O)O)on3)cc2s1.
What is the InChIKey of 3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is UKCQKZKCBKXDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-7(2)13-15-9-4-3-8(5-12(9)20-13)10-6-11(14(17)18)19-16-10/h3-7H,1-2H3,(H,17,18).
What are the key properties of 3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid?
3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 288.33 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yl-1,3-benzothiazol-6-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117465769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).