(4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one

C15H10N2O4S — CID 2687087

IUPAC(4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccccc3[N+](=O)[O-])C(=O)O2)s1
InChIInChI=1S/C15H10N2O4S/c1-9-6-7-13(22-9)14-16-11(15(18)21-14)8-10-4-2-3-5-12(10)17(19)20/h2-8H,1H3/b11-8+
InChIKeySCYBSQJNGHAXNJ-DHZHZOJOSA-N
MW314.32 g/mol
LogP3.31
Rot. Bonds3

About (4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one

(4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2687087) has the molecular formula C15H10N2O4S and a molecular weight of 314.32 g/mol. Its IUPAC name is (4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2687087
Molecular FormulaC15H10N2O4S
Molecular Weight314.32 g/mol
Exact Mass314.04
IUPAC Name(4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C/c3ccccc3[N+](=O)[O-])C(=O)O2)s1
InChIInChI=1S/C15H10N2O4S/c1-9-6-7-13(22-9)14-16-11(15(18)21-14)8-10-4-2-3-5-12(10)17(19)20/h2-8H,1H3/b11-8+
InChIKeySCYBSQJNGHAXNJ-DHZHZOJOSA-N
XLogP3.31
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-[(2-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 7963736
(4Z)-4-[(2-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665257
(4E)-2-(2-methoxyphenyl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 2202841
(4Z)-2-(5-methylthiophen-2-yl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687166
(4E)-4-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
(4Z)-4-[(2,3-dimethoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 18074330
(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666697
(4E)-2-[5-(2,6-dichlorophenyl)-3-methyl-1,2-oxazol-4-yl]-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 139235658
4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(5-methylthiophen-2-yl)-1,3-oxazol-5-one
CID 2687109
(4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6001448

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one (CID 2687087) is (4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C/c3ccccc3[N+](=O)[O-])C(=O)O2)s1.
What is the InChIKey of (4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is SCYBSQJNGHAXNJ-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H10N2O4S/c1-9-6-7-13(22-9)14-16-11(15(18)21-14)8-10-4-2-3-5-12(10)17(19)20/h2-8H,1H3/b11-8+.
What are the key properties of (4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 314.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(5-methylthiophen-2-yl)-4-[(2-nitrophenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2687087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).