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

C23H24N2O3S — CID 3701402

IUPAC2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCCCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1OCC
InChIInChI=1S/C23H24N2O3S/c1-3-5-8-13-28-19-12-11-16(14-20(19)27-4-2)15-21-22(26)25-18-10-7-6-9-17(18)24-23(25)29-21/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3
InChIKeyHTWUTSDWLKOVQZ-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.42
Rot. Bonds8

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

2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3701402) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3701402
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCCCCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1OCC
InChIInChI=1S/C23H24N2O3S/c1-3-5-8-13-28-19-12-11-16(14-20(19)27-4-2)15-21-22(26)25-18-10-7-6-9-17(18)24-23(25)29-21/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3
InChIKeyHTWUTSDWLKOVQZ-UHFFFAOYSA-N
XLogP4.42
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.42
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-[[3-ethoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3769452
2-[[4-[3-(2,5-dimethylphenoxy)propoxy]-3-ethoxyphenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3772717
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-hydroxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 679752
(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
(2Z)-2-[[3-chloro-5-ethoxy-4-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6112650
(2E)-2-[[3-ethoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2273821
2-[(4-butoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 4264144
2-[2-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126013292
ethyl 2-[2-methoxy-5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]acetate
CID 1283159
2-[2-ethoxy-4-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126015724

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3701402) is 2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is CCCCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1OCC.
What is the InChIKey of 2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is HTWUTSDWLKOVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-3-5-8-13-28-19-12-11-16(14-20(19)27-4-2)15-21-22(26)25-18-10-7-6-9-17(18)24-23(25)29-21/h6-7,9-12,14-15H,3-5,8,13H2,1-2H3.
What are the key properties of 2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 408.52 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3701402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).