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

C13H5BrCl2N2O2S — CID 76870476

IUPAC2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=NC1=Cc1sc(Cl)nc1Cl
InChIInChI=1S/C13H5BrCl2N2O2S/c14-7-3-1-2-6(4-7)11-17-8(12(19)20-11)5-9-10(15)18-13(16)21-9/h1-5H
InChIKeyZRYNQFHSZMDXBO-UHFFFAOYSA-N
MW404.07 g/mol
LogP4.56
Rot. Bonds2

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

2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 76870476) has the molecular formula C13H5BrCl2N2O2S and a molecular weight of 404.07 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one
PubChem CID76870476
Molecular FormulaC13H5BrCl2N2O2S
Molecular Weight404.07 g/mol
Exact Mass401.86
IUPAC Name2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc(Br)c2)=NC1=Cc1sc(Cl)nc1Cl
InChIInChI=1S/C13H5BrCl2N2O2S/c14-7-3-1-2-6(4-7)11-17-8(12(19)20-11)5-9-10(15)18-13(16)21-9/h1-5H
InChIKeyZRYNQFHSZMDXBO-UHFFFAOYSA-N
XLogP4.56
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.07
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-(3-bromophenyl)-4-[(2-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2302615
(4Z)-2-(3-bromophenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 2687387
(4Z)-2-(3-bromophenyl)-4-[(5-methylfuran-2-yl)methylidene]-1,3-oxazol-5-one
CID 6519658
(4E)-2-(3-bromophenyl)-4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 98309363
2-(3-bromophenyl)-4-but-2-enylidene-1,3-oxazol-5-one
CID 3253339
4-[(3-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2844347
2-(3-bromophenyl)-4-[(3-phenoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5041455
(4Z)-2-(3-bromophenyl)-4-[(3,5-dibromo-2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6523197
(4Z)-2-(3-bromophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 171981191
(4Z)-2-(3-bromophenyl)-4-[(2-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353722
(4Z)-2-(3-bromophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 6512926
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one (CID 76870476) is 2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc(Br)c2)=NC1=Cc1sc(Cl)nc1Cl.
What is the InChIKey of 2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is ZRYNQFHSZMDXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrCl2N2O2S/c14-7-3-1-2-6(4-7)11-17-8(12(19)20-11)5-9-10(15)18-13(16)21-9/h1-5H.
What are the key properties of 2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one?
2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 404.07 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 76870476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).