[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate

C20H19NO2S — CID 7749255

IUPAC[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
SMILESCc1ccc(-c2nc(COC(=O)c3cc(C)cc(C)c3)cs2)cc1
InChIInChI=1S/C20H19NO2S/c1-13-4-6-16(7-5-13)19-21-18(12-24-19)11-23-20(22)17-9-14(2)8-15(3)10-17/h4-10,12H,11H2,1-3H3
InChIKeySZEIHYQPAOMESK-UHFFFAOYSA-N
MW337.44 g/mol
LogP5.09
Rot. Bonds4

About [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate (PubChem CID 7749255) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
PubChem CID7749255
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Name[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate
SMILESCc1ccc(-c2nc(COC(=O)c3cc(C)cc(C)c3)cs2)cc1
InChIInChI=1S/C20H19NO2S/c1-13-4-6-16(7-5-13)19-21-18(12-24-19)11-23-20(22)17-9-14(2)8-15(3)10-17/h4-10,12H,11H2,1-3H3
InChIKeySZEIHYQPAOMESK-UHFFFAOYSA-N
XLogP5.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735564
[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl 3,5-dimethylbenzoate
CID 16869420
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385733
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-bromobenzoate
CID 7866284
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-ethylthiadiazole-5-carboxylate
CID 8535499
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 1-benzothiophene-2-carboxylate
CID 7490315
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 3,4-dimethylbenzoate
CID 7794310
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 4-(cyclopropylsulfamoyl)benzoate
CID 30811015
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509270
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235569

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate?
The IUPAC name of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate (CID 7749255) is [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate.
What is the SMILES notation for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate?
The canonical SMILES for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate is Cc1ccc(-c2nc(COC(=O)c3cc(C)cc(C)c3)cs2)cc1.
What is the InChIKey of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate?
The InChIKey is SZEIHYQPAOMESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-13-4-6-16(7-5-13)19-21-18(12-24-19)11-23-20(22)17-9-14(2)8-15(3)10-17/h4-10,12H,11H2,1-3H3.
What are the key properties of [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate?
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate has a molecular weight of 337.44 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3,5-dimethylbenzoate is sourced from PubChem (CID 7749255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).