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

C29H26N2O4S — CID 2888902

IUPAC2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESC=CCc1ccccc1OCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1OCC
InChIInChI=1S/C29H26N2O4S/c1-3-9-21-10-5-8-13-24(21)34-16-17-35-25-15-14-20(18-26(25)33-4-2)19-27-28(32)31-23-12-7-6-11-22(23)30-29(31)36-27/h3,5-8,10-15,18-19H,1,4,9,16-17H2,2H3
InChIKeyQJWLKKPIKWWRCV-UHFFFAOYSA-N
MW498.60 g/mol
LogP5.04
Rot. Bonds10

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

2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2888902) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is 2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID2888902
Molecular FormulaC29H26N2O4S
Molecular Weight498.60 g/mol
Exact Mass498.16
IUPAC Name2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESC=CCc1ccccc1OCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1OCC
InChIInChI=1S/C29H26N2O4S/c1-3-9-21-10-5-8-13-24(21)34-16-17-35-25-15-14-20(18-26(25)33-4-2)19-27-28(32)31-23-12-7-6-11-22(23)30-29(31)36-27/h3,5-8,10-15,18-19H,1,4,9,16-17H2,2H3
InChIKeyQJWLKKPIKWWRCV-UHFFFAOYSA-N
XLogP5.04
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2888902) is 2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is C=CCc1ccccc1OCCOc1ccc(C=c2sc3nc4ccccc4n3c2=O)cc1OCC.
What is the InChIKey of 2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is QJWLKKPIKWWRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c1-3-9-21-10-5-8-13-24(21)34-16-17-35-25-15-14-20(18-26(25)33-4-2)19-27-28(32)31-23-12-7-6-11-22(23)30-29(31)36-27/h3,5-8,10-15,18-19H,1,4,9,16-17H2,2H3.
What are the key properties of 2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 498.60 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-ethoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2888902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).