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

C17H14N4O3S — CID 7805849

IUPAC(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3coc(-c4cccs4)n3)ccc21
InChIInChI=1S/C17H14N4O3S/c1-2-21-14-6-5-11(8-13(14)19-20-21)17(22)24-10-12-9-23-16(18-12)15-4-3-7-25-15/h3-9H,2,10H2,1H3
InChIKeyHMLYEBWSRIOXGT-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.52
Rot. Bonds5

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

(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate (PubChem CID 7805849) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate.

Molecular Properties

Compound Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate
PubChem CID7805849
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate
SMILESCCn1nnc2cc(C(=O)OCc3coc(-c4cccs4)n3)ccc21
InChIInChI=1S/C17H14N4O3S/c1-2-21-14-6-5-11(8-13(14)19-20-21)17(22)24-10-12-9-23-16(18-12)15-4-3-7-25-15/h3-9H,2,10H2,1H3
InChIKeyHMLYEBWSRIOXGT-UHFFFAOYSA-N
XLogP3.52
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(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-formylbenzoate
CID 7669328
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl thiophene-2-carboxylate
CID 8631208
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805854
(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 7806069
(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 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888360
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 6-pyrazol-1-ylpyridine-3-carboxylate
CID 18166865
(1-phenyltetrazol-5-yl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 27723786
methyl 3-methoxy-4-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methoxy]benzoate
CID 17420011
1-ethyl-N-(2-methoxyethyl)-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]benzotriazole-5-carboxamide
CID 9462932

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate?
The IUPAC name of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate (CID 7805849) is (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate.
What is the SMILES notation for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate?
The canonical SMILES for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate is CCn1nnc2cc(C(=O)OCc3coc(-c4cccs4)n3)ccc21.
What is the InChIKey of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate?
The InChIKey is HMLYEBWSRIOXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c1-2-21-14-6-5-11(8-13(14)19-20-21)17(22)24-10-12-9-23-16(18-12)15-4-3-7-25-15/h3-9H,2,10H2,1H3.
What are the key properties of (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate?
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate has a molecular weight of 354.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-yl-1,3-oxazol-4-yl)methyl 1-ethylbenzotriazole-5-carboxylate is sourced from PubChem (CID 7805849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).