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

C15H9BrN2O4S — CID 19666802

IUPAC(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1c(C2=N/C(=C\c3ccc(Br)s3)C(=O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H9BrN2O4S/c1-8-10(3-2-4-12(8)18(20)21)14-17-11(15(19)22-14)7-9-5-6-13(16)23-9/h2-7H,1H3/b11-7-
InChIKeyPWWCWEMSLWJXGA-XFFZJAGNSA-N
MW393.22 g/mol
LogP4.07
Rot. Bonds3

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

(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 19666802) has the molecular formula C15H9BrN2O4S and a molecular weight of 393.22 g/mol. Its IUPAC name is (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID19666802
Molecular FormulaC15H9BrN2O4S
Molecular Weight393.22 g/mol
Exact Mass391.95
IUPAC Name(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1c(C2=N/C(=C\c3ccc(Br)s3)C(=O)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H9BrN2O4S/c1-8-10(3-2-4-12(8)18(20)21)14-17-11(15(19)22-14)7-9-5-6-13(16)23-9/h2-7H,1H3/b11-7-
InChIKeyPWWCWEMSLWJXGA-XFFZJAGNSA-N
XLogP4.07
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.22
LogP ≤ 54.07
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-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 3684948
(4E)-4-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
(4Z)-2-(2-methyl-3-nitrophenyl)-4-[(3-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 6952361
(4E)-4-[(4-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6520664
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662299
(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666697
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664025
4-[(2-methoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 4241911
(4Z)-4-[(3,5-dibromo-4-ethoxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666764
(4Z)-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666733
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5407066
(4Z)-4-[(2-methoxy-5-nitrophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666696

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 19666802) is (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is Cc1c(C2=N/C(=C\c3ccc(Br)s3)C(=O)O2)cccc1[N+](=O)[O-].
What is the InChIKey of (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is PWWCWEMSLWJXGA-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H9BrN2O4S/c1-8-10(3-2-4-12(8)18(20)21)14-17-11(15(19)22-14)7-9-5-6-13(16)23-9/h2-7H,1H3/b11-7-.
What are the key properties of (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 393.22 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19666802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).