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

C15H10BrNO2S — CID 2687387

IUPAC(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)s1
InChIInChI=1S/C15H10BrNO2S/c1-9-5-6-12(20-9)8-13-15(18)19-14(17-13)10-3-2-4-11(16)7-10/h2-8H,1H3/b13-8-
InChIKeyNATLBHLGIPKJBT-JYRVWZFOSA-N
MW348.22 g/mol
LogP4.16
Rot. Bonds2

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

(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 2687387) has the molecular formula C15H10BrNO2S and a molecular weight of 348.22 g/mol. Its IUPAC name is (4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
PubChem CID2687387
Molecular FormulaC15H10BrNO2S
Molecular Weight348.22 g/mol
Exact Mass346.96
IUPAC Name(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)s1
InChIInChI=1S/C15H10BrNO2S/c1-9-5-6-12(20-9)8-13-15(18)19-14(17-13)10-3-2-4-11(16)7-10/h2-8H,1H3/b13-8-
InChIKeyNATLBHLGIPKJBT-JYRVWZFOSA-N
XLogP4.16
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(3,4-dimethylphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 6213875
(4Z)-2-(5-methylthiophen-2-yl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687166
(4Z)-2-(3-bromophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 6519658
(4E)-4-[(5-methylthiophen-2-yl)methylidene]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
CID 2465989
2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one
CID 76870476
(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
(4Z)-4-[(5-bromothiophen-2-yl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5407066
2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one
CID 3253339
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
(4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 98309363
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one (CID 2687387) is (4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is Cc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)s1.
What is the InChIKey of (4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NATLBHLGIPKJBT-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H10BrNO2S/c1-9-5-6-12(20-9)8-13-15(18)19-14(17-13)10-3-2-4-11(16)7-10/h2-8H,1H3/b13-8-.
What are the key properties of (4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 348.22 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2687387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).