2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile

C18H12BrN3O2S — CID 4008365

IUPAC2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(C=C2SC(N)=NC2=O)cc1Br
InChIInChI=1S/C18H12BrN3O2S/c19-14-7-11(8-16-17(23)22-18(21)25-16)5-6-15(14)24-10-13-4-2-1-3-12(13)9-20/h1-8H,10H2,(H2,21,22,23)
InChIKeyABRNLGNCVGLZRO-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.83
Rot. Bonds4

About 2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile

2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile (PubChem CID 4008365) has the molecular formula C18H12BrN3O2S and a molecular weight of 414.28 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile
PubChem CID4008365
Molecular FormulaC18H12BrN3O2S
Molecular Weight414.28 g/mol
Exact Mass412.98
IUPAC Name2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(C=C2SC(N)=NC2=O)cc1Br
InChIInChI=1S/C18H12BrN3O2S/c19-14-7-11(8-16-17(23)22-18(21)25-16)5-6-15(14)24-10-13-4-2-1-3-12(13)9-20/h1-8H,10H2,(H2,21,22,23)
InChIKeyABRNLGNCVGLZRO-UHFFFAOYSA-N
XLogP3.83
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 4260267
2-[[2-bromo-4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 5213831
2-[[2-bromo-4-[(Z)-[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 136715234
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980
(5Z)-2-amino-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 96867367
2-[[2-bromo-4-[(E)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 21370036
2-[[2-chloro-4-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 6505207
methyl 5-[[(5E)-5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126393585
methyl 3-[[5-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4203151
2-amino-5-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazol-4-one
CID 2895377
2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 21374741
2-[[4-[(E)-[3-[(2S)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126026638

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile (CID 4008365) is 2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(C=C2SC(N)=NC2=O)cc1Br.
What is the InChIKey of 2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile?
The InChIKey is ABRNLGNCVGLZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2S/c19-14-7-11(8-16-17(23)22-18(21)25-16)5-6-15(14)24-10-13-4-2-1-3-12(13)9-20/h1-8H,10H2,(H2,21,22,23).
What are the key properties of 2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile?
2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile has a molecular weight of 414.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-2-bromophenoxy]methyl]benzonitrile is sourced from PubChem (CID 4008365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).