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

C27H24N2O5S — CID 3769452

IUPAC2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(C=c2sc3nc4ccccc4n3c2=O)ccc1OCCOc1ccc(OC)cc1
InChIInChI=1S/C27H24N2O5S/c1-3-32-24-16-18(8-13-23(24)34-15-14-33-20-11-9-19(31-2)10-12-20)17-25-26(30)29-22-7-5-4-6-21(22)28-27(29)35-25/h4-13,16-17H,3,14-15H2,1-2H3
InChIKeyFGGPARAGXBIQIR-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.32
Rot. Bonds9

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

2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3769452) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3769452
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCOc1cc(C=c2sc3nc4ccccc4n3c2=O)ccc1OCCOc1ccc(OC)cc1
InChIInChI=1S/C27H24N2O5S/c1-3-32-24-16-18(8-13-23(24)34-15-14-33-20-11-9-19(31-2)10-12-20)17-25-26(30)29-22-7-5-4-6-21(22)28-27(29)35-25/h4-13,16-17H,3,14-15H2,1-2H3
InChIKeyFGGPARAGXBIQIR-UHFFFAOYSA-N
XLogP4.32
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[2-(4-bromophenoxy)ethoxy]-3-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3735817
2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3701402
2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2888902
(2Z)-2-[[3-ethoxy-4-(2-methyl-3-phenoxypropoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6304327
2-[[3-ethoxy-4-[(2S)-2-methyl-3-phenoxypropoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 129442310
2-[[4-[3-(2,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3772717
(2Z)-2-[[3-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6264320
(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 679752
2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4264144
2-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3356235
ethyl 2-[2-methoxy-5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate
CID 1283159
(2Z)-2-[[4-[2-(4-chloro-2-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6254916

Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3769452) is 2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCOc1cc(C=c2sc3nc4ccccc4n3c2=O)ccc1OCCOc1ccc(OC)cc1.
What is the InChIKey of 2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is FGGPARAGXBIQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-3-32-24-16-18(8-13-23(24)34-15-14-33-20-11-9-19(31-2)10-12-20)17-25-26(30)29-22-7-5-4-6-21(22)28-27(29)35-25/h4-13,16-17H,3,14-15H2,1-2H3.
What are the key properties of 2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 488.57 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3769452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).