4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid

C9H13NO3S — CID 84681130

IUPAC4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid
SMILESCOc1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C9H13NO3S/c1-9(2,3)6-5(7(11)12)14-8(10-6)13-4/h1-4H3,(H,11,12)
InChIKeyTUPLDRALSAMNQB-UHFFFAOYSA-N
MW215.27 g/mol
LogP2.15
Rot. Bonds2

About 4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid (PubChem CID 84681130) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid
PubChem CID84681130
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid
SMILESCOc1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C9H13NO3S/c1-9(2,3)6-5(7(11)12)14-8(10-6)13-4/h1-4H3,(H,11,12)
InChIKeyTUPLDRALSAMNQB-UHFFFAOYSA-N
XLogP2.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 117258762
4-tert-butyl-2-(3-methoxypentan-3-yl)-1,3-thiazole-5-carboxylic acid
CID 114359467
4-ethyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 19885472
4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226722
4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid
CID 114359392
4-tert-butyl-2,5-dimethoxy-1,3-thiazole
CID 146379772
2-methoxy-4-propyl-1,3-thiazole-5-carboxylic acid
CID 19885485
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114359338
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 114359474
2-methoxy-4-pyrrolidin-1-yl-1,3-thiazole-5-carboxylic acid
CID 130580243
2-(5-bromo-2-methoxyphenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114360575
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 82227339

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid (CID 84681130) is 4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid is COc1nc(C(C)(C)C)c(C(=O)O)s1.
What is the InChIKey of 4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid?
The InChIKey is TUPLDRALSAMNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-9(2,3)6-5(7(11)12)14-8(10-6)13-4/h1-4H3,(H,11,12).
What are the key properties of 4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid has a molecular weight of 215.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 84681130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).