3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid

C15H14N2O3S — CID 117487124

IUPAC3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc2c(-c3cc(C(=O)O)on3)cccc2s1
InChIInChI=1S/C15H14N2O3S/c1-15(2,3)14-16-12-8(5-4-6-11(12)21-14)9-7-10(13(18)19)20-17-9/h4-7H,1-3H3,(H,18,19)
InChIKeyDYUDBYWIBMUXBX-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.95
Rot. Bonds2

About 3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid

3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117487124) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117487124
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc2c(-c3cc(C(=O)O)on3)cccc2s1
InChIInChI=1S/C15H14N2O3S/c1-15(2,3)14-16-12-8(5-4-6-11(12)21-14)9-7-10(13(18)19)20-17-9/h4-7H,1-3H3,(H,18,19)
InChIKeyDYUDBYWIBMUXBX-UHFFFAOYSA-N
XLogP3.95
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117411899
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
3-(2-methyl-2,3-dihydro-1-benzothiophen-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117407248
3-(2-methyl-1,3-benzoxazol-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117361903
2-(2-tert-butyl-1,3-benzothiazol-4-yl)propanoic acid
CID 117413383
3-[3-(2-hydroxypropan-2-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112539
3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 137017039
3-(1,2-benzoxazol-4-yl)-1,2-oxazole-5-carboxylic acid
CID 117331917
3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117435506
3-[2-(methanesulfonamido)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117453435
3-[2-methoxy-3-(methoxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117411943

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid (CID 117487124) is 3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid is CC(C)(C)c1nc2c(-c3cc(C(=O)O)on3)cccc2s1.
What is the InChIKey of 3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is DYUDBYWIBMUXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-15(2,3)14-16-12-8(5-4-6-11(12)21-14)9-7-10(13(18)19)20-17-9/h4-7H,1-3H3,(H,18,19).
What are the key properties of 3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid?
3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-benzothiazol-4-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117487124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).