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

C16H13NO4S — CID 8845331

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(-c3cccs3)on2)c(O)c1
InChIInChI=1S/C16H13NO4S/c1-10-4-5-12(13(18)7-10)16(19)20-9-11-8-14(21-17-11)15-3-2-6-22-15/h2-8,18H,9H2,1H3
InChIKeyIFKQQEGLQITNRJ-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.77
Rot. Bonds4

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

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate (PubChem CID 8845331) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate
PubChem CID8845331
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCc2cc(-c3cccs3)on2)c(O)c1
InChIInChI=1S/C16H13NO4S/c1-10-4-5-12(13(18)7-10)16(19)20-9-11-8-14(21-17-11)15-3-2-6-22-15/h2-8,18H,9H2,1H3
InChIKeyIFKQQEGLQITNRJ-UHFFFAOYSA-N
XLogP3.77
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2,4-dimethylbenzoate
CID 8650258
(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-methyl-1,2-oxazol-3-yl)methyl 2-hydroxy-5-methylbenzoate
CID 17423867
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 2-hydroxy-4-methylbenzoate
CID 31047257
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35463053

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate (CID 8845331) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCc2cc(-c3cccs3)on2)c(O)c1.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate?
The InChIKey is IFKQQEGLQITNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-10-4-5-12(13(18)7-10)16(19)20-9-11-8-14(21-17-11)15-3-2-6-22-15/h2-8,18H,9H2,1H3.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate has a molecular weight of 315.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 8845331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).