2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid

C13H14N2O3S — CID 166265837

IUPAC2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nocc1/C=C/c1ncc(C(=O)O)s1
InChIInChI=1S/C13H14N2O3S/c1-13(2,3)11-8(7-18-15-11)4-5-10-14-6-9(19-10)12(16)17/h4-7H,1-3H3,(H,16,17)/b5-4+
InChIKeyRKNDSZFNXNIVNM-SNAWJCMRSA-N
MW278.33 g/mol
LogP3.30
Rot. Bonds3

About 2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid

2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 166265837) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID166265837
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nocc1/C=C/c1ncc(C(=O)O)s1
InChIInChI=1S/C13H14N2O3S/c1-13(2,3)11-8(7-18-15-11)4-5-10-14-6-9(19-10)12(16)17/h4-7H,1-3H3,(H,16,17)/b5-4+
InChIKeyRKNDSZFNXNIVNM-SNAWJCMRSA-N
XLogP3.30
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid with MolForge

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Related Compounds

2-(4-hydroxybut-1-enyl)-1,3-thiazole-5-carboxylic acid
CID 170476297
2-[(E)-2-(3-butyl-5-methyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 66643789
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 91641963
2-[(E)-2-(3-propylimidazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 166264391
2-[2-[3-(5-fluoro-2-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 66643773
2-[(E)-2-(2-pyridin-3-yl-1,3-thiazol-5-yl)ethenyl]-1,3-thiazole-5-carboxylic acid
CID 167875600
2-(3,3-dimethylbutyl)-1,3-thiazole-5-carboxylic acid
CID 59238443
3-(1,1-difluoroethyl)-1,2-oxazole-4-carboxylic acid
CID 154984070
methyl 2-(3-chloroprop-1-enyl)-1,3-thiazole-5-carboxylate
CID 169477395
2-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3-thiazole-5-carboxylic acid
CID 18709231
methyl 2-(2-cyanoethenyl)-1,3-thiazole-5-carboxylate
CID 169483521
methyl 2-[(E)-2-thiophen-2-ylethenyl]-1,3-thiazole-5-carboxylate
CID 122136157

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid (CID 166265837) is 2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nocc1/C=C/c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is RKNDSZFNXNIVNM-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-13(2,3)11-8(7-18-15-11)4-5-10-14-6-9(19-10)12(16)17/h4-7H,1-3H3,(H,16,17)/b5-4+.
What are the key properties of 2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid?
2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-tert-butyl-1,2-oxazol-4-yl)ethenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 166265837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).