2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid

C14H13N3O3S — CID 81340501

IUPAC2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid
SMILESCC(C)(C)c1nnsc1-c1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C14H13N3O3S/c1-14(2,3)11-10(21-17-16-11)12-15-8-6-7(13(18)19)4-5-9(8)20-12/h4-6H,1-3H3,(H,18,19)
InChIKeyJBTIHELDFUQBPS-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.34
Rot. Bonds2

About 2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid

2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 81340501) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid
PubChem CID81340501
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid
SMILESCC(C)(C)c1nnsc1-c1nc2cc(C(=O)O)ccc2o1
InChIInChI=1S/C14H13N3O3S/c1-14(2,3)11-10(21-17-16-11)12-15-8-6-7(13(18)19)4-5-9(8)20-12/h4-6H,1-3H3,(H,18,19)
InChIKeyJBTIHELDFUQBPS-UHFFFAOYSA-N
XLogP3.34
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-hydroxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 136693571
2-(3,4-dimethoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 11688023
2-(2-methylfuran-3-yl)-1,3-benzoxazole-5-carboxylic acid
CID 81357944
2-thieno[3,2-b]thiophen-5-yl-1,3-benzoxazole-5-carboxylic acid
CID 81340897
2-(3,4,5-trichlorophenyl)-1,3-benzoxazole-5-carboxylic acid
CID 50849557
2-(2-methyl-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 11694515
2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
CID 83829974
2-(1-hydroxyethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358691
2-(2-methylsulfanylethyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357729
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
2-(5-chloro-2-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 81357525
2-(5-bromo-3-pyridinyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358149

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid (CID 81340501) is 2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid is CC(C)(C)c1nnsc1-c1nc2cc(C(=O)O)ccc2o1.
What is the InChIKey of 2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is JBTIHELDFUQBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-14(2,3)11-10(21-17-16-11)12-15-8-6-7(13(18)19)4-5-9(8)20-12/h4-6H,1-3H3,(H,18,19).
What are the key properties of 2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid?
2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 303.34 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylthiadiazol-5-yl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 81340501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).