2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C26H22N2O3S — CID 3792512

IUPAC2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cccc(C)c1OCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C26H22N2O3S/c1-17-6-5-7-18(2)24(17)31-15-14-30-20-12-10-19(11-13-20)16-23-25(29)28-22-9-4-3-8-21(22)27-26(28)32-23/h3-13,16H,14-15H2,1-2H3
InChIKeyOCFYZJMYUIHYKR-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.53
Rot. Bonds6

About 2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3792512) has the molecular formula C26H22N2O3S and a molecular weight of 442.54 g/mol. Its IUPAC name is 2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3792512
Molecular FormulaC26H22N2O3S
Molecular Weight442.54 g/mol
Exact Mass442.14
IUPAC Name2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cccc(C)c1OCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C26H22N2O3S/c1-17-6-5-7-18(2)24(17)31-15-14-30-20-12-10-19(11-13-20)16-23-25(29)28-22-9-4-3-8-21(22)27-26(28)32-23/h3-13,16H,14-15H2,1-2H3
InChIKeyOCFYZJMYUIHYKR-UHFFFAOYSA-N
XLogP4.53
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4264144
(2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6254916
ethane;(2Z)-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 123140194
2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889460
ethyl 2-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate
CID 1276627
2-[[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2927809
(2Z)-2-[[4-(cyclopropylmethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5455647
2-[[3-bromo-5-methoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3366070
2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3769452
2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889151
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1006631
2-[[4-[2-(4-bromophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3735817

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3792512) is 2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cccc(C)c1OCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1.
What is the InChIKey of 2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is OCFYZJMYUIHYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3S/c1-17-6-5-7-18(2)24(17)31-15-14-30-20-12-10-19(11-13-20)16-23-25(29)28-22-9-4-3-8-21(22)27-26(28)32-23/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 442.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3792512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).