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

C16H11NO4S — CID 7669328

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCc2coc(-c3cccs3)n2)cc1
InChIInChI=1S/C16H11NO4S/c18-8-11-3-5-12(6-4-11)16(19)21-10-13-9-20-15(17-13)14-2-1-7-22-14/h1-9H,10H2
InChIKeyRKZGQHOEJLLSJX-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.57
Rot. Bonds5

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

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate (PubChem CID 7669328) has the molecular formula C16H11NO4S and a molecular weight of 313.33 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate
PubChem CID7669328
Molecular FormulaC16H11NO4S
Molecular Weight313.33 g/mol
Exact Mass313.04
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)OCc2coc(-c3cccs3)n2)cc1
InChIInChI=1S/C16H11NO4S/c18-8-11-3-5-12(6-4-11)16(19)21-10-13-9-20-15(17-13)14-2-1-7-22-14/h1-9H,10H2
InChIKeyRKZGQHOEJLLSJX-UHFFFAOYSA-N
XLogP3.57
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl thiophene-2-carboxylate
CID 8631208
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 7720920
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888360
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 5-chlorothiophene-2-carboxylate
CID 7146562
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate
CID 18166865
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 18101205
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681088
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 7805849
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 2-amino-5-iodobenzoate
CID 18169724
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 9292901
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1H-indazole-3-carboxylate
CID 7372530
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996537

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate (CID 7669328) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate is O=Cc1ccc(C(=O)OCc2coc(-c3cccs3)n2)cc1.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate?
The InChIKey is RKZGQHOEJLLSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4S/c18-8-11-3-5-12(6-4-11)16(19)21-10-13-9-20-15(17-13)14-2-1-7-22-14/h1-9H,10H2.
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate has a molecular weight of 313.33 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 4-formylbenzoate is sourced from PubChem (CID 7669328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).