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

C15H9BrN2O4S — CID 3684948

IUPAC4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=Cc3ccc(Br)s3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9BrN2O4S/c1-8-2-3-9(6-12(8)18(20)21)14-17-11(15(19)22-14)7-10-4-5-13(16)23-10/h2-7H,1H3
InChIKeySQIANDNIISFAIX-UHFFFAOYSA-N
MW393.22 g/mol
LogP4.07
Rot. Bonds3

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

4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 3684948) has the molecular formula C15H9BrN2O4S and a molecular weight of 393.22 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
PubChem CID3684948
Molecular FormulaC15H9BrN2O4S
Molecular Weight393.22 g/mol
Exact Mass391.95
IUPAC Name4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=NC(=Cc3ccc(Br)s3)C(=O)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H9BrN2O4S/c1-8-2-3-9(6-12(8)18(20)21)14-17-11(15(19)22-14)7-10-4-5-13(16)23-10/h2-7H,1H3
InChIKeySQIANDNIISFAIX-UHFFFAOYSA-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

(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(4-chloro-3-nitrophenyl)-1,3-oxazol-5-one
CID 19662299
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666802
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5286142
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 1103745
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5407066
4-[(4-butoxyphenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 3615447
(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 6213875
(4Z)-4-[(4-butoxy-3,5-diiodophenyl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673381
(4Z)-4-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673241
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(3-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19673394
(4Z)-4-[[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673273
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[[4-(2-phenylethoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 19673408

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one (CID 3684948) is 4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is Cc1ccc(C2=NC(=Cc3ccc(Br)s3)C(=O)O2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is SQIANDNIISFAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O4S/c1-8-2-3-9(6-12(8)18(20)21)14-17-11(15(19)22-14)7-10-4-5-13(16)23-10/h2-7H,1H3.
What are the key properties of 4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one?
4-[(5-bromothiophen-2-yl)methylidene]-2-(4-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 4-[(5-bromothiophen-2-yl)methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 3684948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).