(4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

C14H7BrN2O4S — CID 2031253

IUPAC(4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C\c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H7BrN2O4S/c15-9-6-8(3-4-11(9)17(19)20)7-10-14(18)21-13(16-10)12-2-1-5-22-12/h1-7H/b10-7-
InChIKeyPXIITSYGNNHFTN-YFHOEESVSA-N
MW379.19 g/mol
LogP3.76
Rot. Bonds3

About (4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one

(4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (PubChem CID 2031253) has the molecular formula C14H7BrN2O4S and a molecular weight of 379.19 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
PubChem CID2031253
Molecular FormulaC14H7BrN2O4S
Molecular Weight379.19 g/mol
Exact Mass377.93
IUPAC Name(4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccs2)=N/C1=C\c1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H7BrN2O4S/c15-9-6-8(3-4-11(9)17(19)20)7-10-14(18)21-13(16-10)12-2-1-5-22-12/h1-7H/b10-7-
InChIKeyPXIITSYGNNHFTN-YFHOEESVSA-N
XLogP3.76
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 53.76
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

4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3877300
(4Z)-4-[(2-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 7963736
4-[(4-chlorophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 3678318
(4E)-4-[(4-methylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6368940
(4E)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 1106447
(4E)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6531065
4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
CID 3648847
(4E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylidene)-2-thiophen-2-yl-1,3-oxazol-5-one
CID 108936962
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 840009
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 2365519
(4Z)-4-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 6001448
4-[(3,4-diethoxyphenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
CID 876930

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one (CID 2031253) is (4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is O=C1OC(c2cccs2)=N/C1=C\c1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of (4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
The InChIKey is PXIITSYGNNHFTN-YFHOEESVSA-N. The full InChI is InChI=1S/C14H7BrN2O4S/c15-9-6-8(3-4-11(9)17(19)20)7-10-14(18)21-13(16-10)12-2-1-5-22-12/h1-7H/b10-7-.
What are the key properties of (4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one has a molecular weight of 379.19 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 2031253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).