1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid

C13H19NO2S — CID 116887002

IUPAC1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid
SMILESCc1nc(C(C)(C)C)sc1C1(C(=O)O)CCC1
InChIInChI=1S/C13H19NO2S/c1-8-9(13(11(15)16)6-5-7-13)17-10(14-8)12(2,3)4/h5-7H2,1-4H3,(H,15,16)
InChIKeyNVBZGVICRCUJGP-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.26
Rot. Bonds2

About 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid

1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid (PubChem CID 116887002) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid
PubChem CID116887002
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid
SMILESCc1nc(C(C)(C)C)sc1C1(C(=O)O)CCC1
InChIInChI=1S/C13H19NO2S/c1-8-9(13(11(15)16)6-5-7-13)17-10(14-8)12(2,3)4/h5-7H2,1-4H3,(H,15,16)
InChIKeyNVBZGVICRCUJGP-UHFFFAOYSA-N
XLogP3.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylate
CID 116887033
1-[(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119113815
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502
1-(4-tert-butylpyrimidin-2-yl)cyclobutane-1-carboxylic acid
CID 116902739
1-(thiatriazol-5-yl)cyclobutane-1-carboxylic acid
CID 116985776
(3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683598
2-tert-butyl-4,5-dimethyl-1,3-thiazole;methane
CID 162228688
2-amino-1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethanone
CID 105466261
1-[4-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]ethanone
CID 49014252
9-oxobicyclo[3.3.1]nonane-1,5-dicarboxylic acid
CID 91401629
(NE)-N-[1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)ethylidene]hydroxylamine
CID 42958964
2,4-dimethyl-5-(1-methylcyclopentyl)-1,3-thiazole
CID 146290468

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid (CID 116887002) is 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid is Cc1nc(C(C)(C)C)sc1C1(C(=O)O)CCC1.
What is the InChIKey of 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid?
The InChIKey is NVBZGVICRCUJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-8-9(13(11(15)16)6-5-7-13)17-10(14-8)12(2,3)4/h5-7H2,1-4H3,(H,15,16).
What are the key properties of 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid?
1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid has a molecular weight of 253.37 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4-methyl-1,3-thiazol-5-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116887002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).