(2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C25H19ClN2O3S — CID 6254916

IUPAC(2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(Cl)ccc1OCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C25H19ClN2O3S/c1-16-14-18(26)8-11-22(16)31-13-12-30-19-9-6-17(7-10-19)15-23-24(29)28-21-5-3-2-4-20(21)27-25(28)32-23/h2-11,14-15H,12-13H2,1H3/b23-15-
InChIKeyGORNCCKICJSNNG-HAHDFKILSA-N
MW462.96 g/mol
LogP4.88
Rot. Bonds6

About (2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 6254916) has the molecular formula C25H19ClN2O3S and a molecular weight of 462.96 g/mol. Its IUPAC name is (2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID6254916
Molecular FormulaC25H19ClN2O3S
Molecular Weight462.96 g/mol
Exact Mass462.08
IUPAC Name(2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1cc(Cl)ccc1OCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1
InChIInChI=1S/C25H19ClN2O3S/c1-16-14-18(26)8-11-22(16)31-13-12-30-19-9-6-17(7-10-19)15-23-24(29)28-21-5-3-2-4-20(21)27-25(28)32-23/h2-11,14-15H,12-13H2,1H3/b23-15-
InChIKeyGORNCCKICJSNNG-HAHDFKILSA-N
XLogP4.88
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 54.88
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-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3792512
2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4264144
2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2872335
2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3769452
2-[[4-[2-(4-bromophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3735817
2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889460
(2Z)-2-[[5-chloro-2-[(2-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2205771
ethane;(2Z)-2-[[3-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 123140194
2-[[2-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2889151
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2869406
ethyl 2-[4-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate
CID 1276627
2-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2904609

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 6254916) is (2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc(Cl)ccc1OCCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1.
What is the InChIKey of (2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is GORNCCKICJSNNG-HAHDFKILSA-N. The full InChI is InChI=1S/C25H19ClN2O3S/c1-16-14-18(26)8-11-22(16)31-13-12-30-19-9-6-17(7-10-19)15-23-24(29)28-21-5-3-2-4-20(21)27-25(28)32-23/h2-11,14-15H,12-13H2,1H3/b23-15-.
What are the key properties of (2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 462.96 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 6254916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).