(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate

C17H15NO3S — CID 8650258

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(-c3cccs3)on2)c(C)c1
InChIInChI=1S/C17H15NO3S/c1-11-5-6-14(12(2)8-11)17(19)20-10-13-9-15(21-18-13)16-4-3-7-22-16/h3-9H,10H2,1-2H3
InChIKeySBTPSFNSRLMFPU-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.38
Rot. Bonds4

About (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate (PubChem CID 8650258) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate
PubChem CID8650258
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(-c3cccs3)on2)c(C)c1
InChIInChI=1S/C17H15NO3S/c1-11-5-6-14(12(2)8-11)17(19)20-10-13-9-15(21-18-13)16-4-3-7-22-16/h3-9H,10H2,1-2H3
InChIKeySBTPSFNSRLMFPU-UHFFFAOYSA-N
XLogP4.38
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate
CID 8845331
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(4-methylphenyl)acetate
CID 8972367
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-methoxy-1-methylpyrazole-4-carboxylate
CID 45497902
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-propan-2-yloxybenzoate
CID 8751669
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 36985620
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-fluorobenzoate
CID 16870177
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 8743810
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 3-acetamidobenzoate
CID 8741850
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35463053
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 8749615
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 55531590

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate (CID 8650258) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCc2cc(-c3cccs3)on2)c(C)c1.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate?
The InChIKey is SBTPSFNSRLMFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11-5-6-14(12(2)8-11)17(19)20-10-13-9-15(21-18-13)16-4-3-7-22-16/h3-9H,10H2,1-2H3.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate has a molecular weight of 313.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate is sourced from PubChem (CID 8650258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).