3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid

C16H19NO2S — CID 81476230

IUPAC3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H19NO2S/c1-10-5-6-11(15(18)19)7-12(10)8-14-17-13(9-20-14)16(2,3)4/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyDGWBNJVASCBPPY-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.04
Rot. Bonds3

About 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid

3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid (PubChem CID 81476230) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid
PubChem CID81476230
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Cc1nc(C(C)(C)C)cs1
InChIInChI=1S/C16H19NO2S/c1-10-5-6-11(15(18)19)7-12(10)8-14-17-13(9-20-14)16(2,3)4/h5-7,9H,8H2,1-4H3,(H,18,19)
InChIKeyDGWBNJVASCBPPY-UHFFFAOYSA-N
XLogP4.04
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylphenyl]methyl]ethanamine
CID 105409171
1-[2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]phenyl]ethanone
CID 79816848
2-[(2,5-dimethylphenyl)methyl]-1,3-benzothiazole-6-carboxylic acid
CID 107470208
5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methylaniline
CID 79817942
5-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylpyridin-2-amine
CID 79817297
3-benzyl-4-methylbenzoic acid
CID 22349488
1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methoxy]-3-methylphenyl]ethanone
CID 115687868
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
1-[4-[2-(4-tert-butyl-1,3-thiazol-2-yl)acetyl]phenyl]propan-2-one
CID 149310897
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]propanedioic acid
CID 116868102
2-[(4-tert-butyl-1,3-thiazol-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 81223515
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,5-difluorophenyl)ethanone
CID 79820414

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid (CID 81476230) is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Cc1nc(C(C)(C)C)cs1.
What is the InChIKey of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid?
The InChIKey is DGWBNJVASCBPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-10-5-6-11(15(18)19)7-12(10)8-14-17-13(9-20-14)16(2,3)4/h5-7,9H,8H2,1-4H3,(H,18,19).
What are the key properties of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid?
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid has a molecular weight of 289.40 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methylbenzoic acid is sourced from PubChem (CID 81476230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).