3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile

C18H13N3O4S — CID 2740189

IUPAC3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile
SMILESCc1noc(C=Cc2ccc(OCc3ccsc3C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O4S/c1-12-18(21(22)23)16(25-20-12)7-4-13-2-5-15(6-3-13)24-11-14-8-9-26-17(14)10-19/h2-9H,11H2,1H3
InChIKeyBMVYLFVPPBMBCJ-UHFFFAOYSA-N
MW367.39 g/mol
LogP4.57
Rot. Bonds6

About 3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile

3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile (PubChem CID 2740189) has the molecular formula C18H13N3O4S and a molecular weight of 367.39 g/mol. Its IUPAC name is 3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile
PubChem CID2740189
Molecular FormulaC18H13N3O4S
Molecular Weight367.39 g/mol
Exact Mass367.06
IUPAC Name3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile
SMILESCc1noc(C=Cc2ccc(OCc3ccsc3C#N)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O4S/c1-12-18(21(22)23)16(25-20-12)7-4-13-2-5-15(6-3-13)24-11-14-8-9-26-17(14)10-19/h2-9H,11H2,1H3
InChIKeyBMVYLFVPPBMBCJ-UHFFFAOYSA-N
XLogP4.57
TPSA102.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile?
The IUPAC name of 3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile (CID 2740189) is 3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile is Cc1noc(C=Cc2ccc(OCc3ccsc3C#N)cc2)c1[N+](=O)[O-].
What is the InChIKey of 3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile?
The InChIKey is BMVYLFVPPBMBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S/c1-12-18(21(22)23)16(25-20-12)7-4-13-2-5-15(6-3-13)24-11-14-8-9-26-17(14)10-19/h2-9H,11H2,1H3.
What are the key properties of 3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile?
3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile has a molecular weight of 367.39 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3-methyl-4-nitro-1,2-oxazol-5-yl)ethenyl]phenoxy]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 2740189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).