2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile

C28H22BrN3O3S — CID 126396481

IUPAC2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C28H22BrN3O3S/c1-4-34-24-11-20(21(29)13-25(24)35-15-19-8-6-5-7-18(19)14-30)12-26-27(33)32-23-10-17(3)16(2)9-22(23)31-28(32)36-26/h5-13H,4,15H2,1-3H3/b26-12-
InChIKeyKJAJOWHOUWYFOG-ZRGSRPPYSA-N
MW560.47 g/mol
LogP5.69
Rot. Bonds6

About 2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile

2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 126396481) has the molecular formula C28H22BrN3O3S and a molecular weight of 560.47 g/mol. Its IUPAC name is 2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
PubChem CID126396481
Molecular FormulaC28H22BrN3O3S
Molecular Weight560.47 g/mol
Exact Mass559.06
IUPAC Name2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
SMILESCCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OCc1ccccc1C#N
InChIInChI=1S/C28H22BrN3O3S/c1-4-34-24-11-20(21(29)13-25(24)35-15-19-8-6-5-7-18(19)14-30)12-26-27(33)32-23-10-17(3)16(2)9-22(23)31-28(32)36-26/h5-13H,4,15H2,1-3H3/b26-12-
InChIKeyKJAJOWHOUWYFOG-ZRGSRPPYSA-N
XLogP5.69
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.47
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile with MolForge

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Related Compounds

(2Z)-2-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126397806
2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 23988400
(2Z)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124585989
(2Z)-2-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126398928
(2Z)-2-[(2-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 124631129
2-[[2-methoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 1281273
(2Z)-2-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126395019
(2Z)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6178493
2-[[5-bromo-2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzonitrile
CID 126180879
3-[[5-bromo-2-methoxy-4-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 23733173
2-[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126398783
(2Z)-2-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126393844

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile (CID 126396481) is 2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)c(Br)cc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
The InChIKey is KJAJOWHOUWYFOG-ZRGSRPPYSA-N. The full InChI is InChI=1S/C28H22BrN3O3S/c1-4-34-24-11-20(21(29)13-25(24)35-15-19-8-6-5-7-18(19)14-30)12-26-27(33)32-23-10-17(3)16(2)9-22(23)31-28(32)36-26/h5-13H,4,15H2,1-3H3/b26-12-.
What are the key properties of 2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?
2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 560.47 g/mol, XLogP of 5.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-[(Z)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126396481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).