(4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one

C18H14N2O6S — CID 30797942

IUPAC(4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
SMILESCCc1sc(C2=N/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)O2)cc1C
InChIInChI=1S/C18H14N2O6S/c1-3-15-9(2)4-16(27-15)17-19-11(18(21)26-17)5-10-6-13-14(25-8-24-13)7-12(10)20(22)23/h4-7H,3,8H2,1-2H3/b11-5+
InChIKeyJXLREBPHRODDET-VZUCSPMQSA-N
MW386.39 g/mol
LogP3.60
Rot. Bonds4

About (4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one

(4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 30797942) has the molecular formula C18H14N2O6S and a molecular weight of 386.39 g/mol. Its IUPAC name is (4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
PubChem CID30797942
Molecular FormulaC18H14N2O6S
Molecular Weight386.39 g/mol
Exact Mass386.06
IUPAC Name(4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
SMILESCCc1sc(C2=N/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)O2)cc1C
InChIInChI=1S/C18H14N2O6S/c1-3-15-9(2)4-16(27-15)17-19-11(18(21)26-17)5-10-6-13-14(25-8-24-13)7-12(10)20(22)23/h4-7H,3,8H2,1-2H3/b11-5+
InChIKeyJXLREBPHRODDET-VZUCSPMQSA-N
XLogP3.60
TPSA100.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(3-bromophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 2689849
(4Z)-2-(3-chlorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 6089293
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667228
(4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 2687087
(4E)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(2-chloro-4-nitrophenyl)-1,3-oxazol-5-one
CID 6963439
(4Z)-4-[(2-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 7963736
4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 740091
(4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 19667244
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methoxy-3-nitrophenyl)-1,3-oxazol-5-one
CID 6090207
2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 3973162
(4Z)-2-(4-bromo-3-methylphenyl)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one
CID 6156533
(4Z)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312652

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one (CID 30797942) is (4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one is CCc1sc(C2=N/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)O2)cc1C.
What is the InChIKey of (4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is JXLREBPHRODDET-VZUCSPMQSA-N. The full InChI is InChI=1S/C18H14N2O6S/c1-3-15-9(2)4-16(27-15)17-19-11(18(21)26-17)5-10-6-13-14(25-8-24-13)7-12(10)20(22)23/h4-7H,3,8H2,1-2H3/b11-5+.
What are the key properties of (4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 386.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(5-ethyl-4-methylthiophen-2-yl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 30797942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).