5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)-

C14H10N2OS — CID 9578692

IUPAC(E)-1-phenyl-N-(3-thiophen-2-yl-1,2-oxazol-5-yl)methanimine
SMILESC1=CC=C(C=C1)/C=N/C2=CC(=NO2)C3=CC=CS3
InChIInChI=1S/C14H10N2OS/c1-2-5-11(6-3-1)10-15-14-9-12(16-17-14)13-7-4-8-18-13/h1-10H/b15-10+
InChIKeyMCXFSKUTQLANCS-XNTDXEJSSA-N
MW254.31 g/mol
LogP3.40
Rot. Bonds3

About 5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)-

5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)- (PubChem CID 9578692) has the molecular formula C14H10N2OS and a molecular weight of 254.31 g/mol. Its IUPAC name is (E)-1-phenyl-N-(3-thiophen-2-yl-1,2-oxazol-5-yl)methanimine.

Molecular Properties

Compound Name5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)-
PubChem CID9578692
Molecular FormulaC14H10N2OS
Molecular Weight254.31 g/mol
Exact Mass254.05
IUPAC Name(E)-1-phenyl-N-(3-thiophen-2-yl-1,2-oxazol-5-yl)methanimine
SMILESC1=CC=C(C=C1)/C=N/C2=CC(=NO2)C3=CC=CS3
InChIInChI=1S/C14H10N2OS/c1-2-5-11(6-3-1)10-15-14-9-12(16-17-14)13-7-4-8-18-13/h1-10H/b15-10+
InChIKeyMCXFSKUTQLANCS-XNTDXEJSSA-N
XLogP3.40
TPSA66.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity292

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-Thienyl)-5-isoxazolamine
CID 216901
Benzamide, N-(3-(2-thienyl)-5-isoxazolyl)-
CID 216892
5-Isoxazolamine, 3-(2-thienyl)-, monohydrochloride
CID 216900
5-Isoxazolamine, 3-phenyl-N-(phenylmethylene)-
CID 9578684
5-Isoxazolamine, N-((5-nitro-3-thienyl)methylene)-3-phenyl-
CID 9578686
5-Isoxazolamine, N-((3-nitrophenyl)methylene)-3-(2-thienyl)-
CID 9578693
5-Isoxazolamine, N-((4-nitrophenyl)methylene)-3-(2-thienyl)-
CID 9578694
5-Isoxazolamine, N-((5-nitro-3-thienyl)methylene)-3-(2-thienyl)-
CID 9578695
3-(Thiophen-3-yl)-1,2-oxazol-5-amine
CID 28603423
2-(4-Fluorophenyl)-N-[3-(thiophen-2-YL)-1,2-oxazol-5-YL]acetamide
CID 53143169
2-Methyl-N-[3-(thiophen-2-YL)-1,2-oxazol-5-YL]benzamide
CID 53143174
4-Fluoro-N-[3-(thiophen-2-YL)-1,2-oxazol-5-YL]benzamide
CID 53143179

Frequently Asked Questions

What is the IUPAC name of 5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)-?
The IUPAC name of 5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)- (CID 9578692) is (E)-1-phenyl-N-(3-thiophen-2-yl-1,2-oxazol-5-yl)methanimine.
What is the SMILES notation for 5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)-?
The canonical SMILES for 5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)- is C1=CC=C(C=C1)/C=N/C2=CC(=NO2)C3=CC=CS3.
What is the InChIKey of 5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)-?
The InChIKey is MCXFSKUTQLANCS-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H10N2OS/c1-2-5-11(6-3-1)10-15-14-9-12(16-17-14)13-7-4-8-18-13/h1-10H/b15-10+.
What are the key properties of 5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)-?
5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)- has a molecular weight of 254.31 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-Isoxazolamine, N-(phenylmethylene)-3-(2-thienyl)- is sourced from PubChem (CID 9578692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).