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

C18H14N2O5S2 — CID 8975196

IUPAC(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate
SMILESN#CCS(=O)(=O)Cc1ccc(C(=O)OCc2cc(-c3cccs3)on2)cc1
InChIInChI=1S/C18H14N2O5S2/c19-7-9-27(22,23)12-13-3-5-14(6-4-13)18(21)24-11-15-10-16(25-20-15)17-2-1-8-26-17/h1-6,8,10H,9,11-12H2
InChIKeyCYSRFXISSUHZAY-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.20
Rot. Bonds7

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

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate (PubChem CID 8975196) has the molecular formula C18H14N2O5S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate
PubChem CID8975196
Molecular FormulaC18H14N2O5S2
Molecular Weight402.45 g/mol
Exact Mass402.03
IUPAC Name(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate
SMILESN#CCS(=O)(=O)Cc1ccc(C(=O)OCc2cc(-c3cccs3)on2)cc1
InChIInChI=1S/C18H14N2O5S2/c19-7-9-27(22,23)12-13-3-5-14(6-4-13)18(21)24-11-15-10-16(25-20-15)17-2-1-8-26-17/h1-6,8,10H,9,11-12H2
InChIKeyCYSRFXISSUHZAY-UHFFFAOYSA-N
XLogP3.20
TPSA110.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl benzoate
CID 8648321
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16870213
(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 3-fluorobenzoate
CID 16870177
(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-(ethylsulfamoyl)benzoate
CID 30767092
(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 2-(3,4-dichlorophenyl)acetate
CID 8649683
(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-bromo-3-nitrobenzoate
CID 26780410
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 16577503
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-oxo-4-phenylbutanoate
CID 26530325

Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate?
The IUPAC name of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate (CID 8975196) is (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate.
What is the SMILES notation for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate?
The canonical SMILES for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate is N#CCS(=O)(=O)Cc1ccc(C(=O)OCc2cc(-c3cccs3)on2)cc1.
What is the InChIKey of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate?
The InChIKey is CYSRFXISSUHZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5S2/c19-7-9-27(22,23)12-13-3-5-14(6-4-13)18(21)24-11-15-10-16(25-20-15)17-2-1-8-26-17/h1-6,8,10H,9,11-12H2.
What are the key properties of (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate?
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate has a molecular weight of 402.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 4-(cyanomethylsulfonylmethyl)benzoate is sourced from PubChem (CID 8975196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).