[4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate

C20H22N2O3S — CID 2746460

IUPAC[4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(-c2cc(-c3csc(COC(=O)C(C)(C)C)n3)on2)cc1C
InChIInChI=1S/C20H22N2O3S/c1-12-6-7-14(8-13(12)2)15-9-17(25-22-15)16-11-26-18(21-16)10-24-19(23)20(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeyDMHFQQAZVNLXIZ-UHFFFAOYSA-N
MW370.47 g/mol
LogP5.17
Rot. Bonds4

About [4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate

[4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 2746460) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is [4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID2746460
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name[4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate
SMILESCc1ccc(-c2cc(-c3csc(COC(=O)C(C)(C)C)n3)on2)cc1C
InChIInChI=1S/C20H22N2O3S/c1-12-6-7-14(8-13(12)2)15-9-17(25-22-15)16-11-26-18(21-16)10-24-19(23)20(3,4)5/h6-9,11H,10H2,1-5H3
InChIKeyDMHFQQAZVNLXIZ-UHFFFAOYSA-N
XLogP5.17
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate (CID 2746460) is [4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate is Cc1ccc(-c2cc(-c3csc(COC(=O)C(C)(C)C)n3)on2)cc1C.
What is the InChIKey of [4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is DMHFQQAZVNLXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12-6-7-14(8-13(12)2)15-9-17(25-22-15)16-11-26-18(21-16)10-24-19(23)20(3,4)5/h6-9,11H,10H2,1-5H3.
What are the key properties of [4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate?
[4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 370.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,4-dimethylphenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 2746460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).