2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C24H16Cl2N2O3S — CID 2889460

IUPAC2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2cc(Cl)c(OCCOc3ccccc3)c(Cl)c2)sc2nc3ccccc3n12
InChIInChI=1S/C24H16Cl2N2O3S/c25-17-12-15(13-18(26)22(17)31-11-10-30-16-6-2-1-3-7-16)14-21-23(29)28-20-9-5-4-8-19(20)27-24(28)32-21/h1-9,12-14H,10-11H2
InChIKeyVGPJCOKNEUTXCR-UHFFFAOYSA-N
MW483.38 g/mol
LogP5.22
Rot. Bonds6

About 2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2889460) has the molecular formula C24H16Cl2N2O3S and a molecular weight of 483.38 g/mol. Its IUPAC name is 2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID2889460
Molecular FormulaC24H16Cl2N2O3S
Molecular Weight483.38 g/mol
Exact Mass482.03
IUPAC Name2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2cc(Cl)c(OCCOc3ccccc3)c(Cl)c2)sc2nc3ccccc3n12
InChIInChI=1S/C24H16Cl2N2O3S/c25-17-12-15(13-18(26)22(17)31-11-10-30-16-6-2-1-3-7-16)14-21-23(29)28-20-9-5-4-8-19(20)27-24(28)32-21/h1-9,12-14H,10-11H2
InChIKeyVGPJCOKNEUTXCR-UHFFFAOYSA-N
XLogP5.22
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.38
LogP ≤ 55.22
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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Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2889460) is 2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1c(=Cc2cc(Cl)c(OCCOc3ccccc3)c(Cl)c2)sc2nc3ccccc3n12.
What is the InChIKey of 2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is VGPJCOKNEUTXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O3S/c25-17-12-15(13-18(26)22(17)31-11-10-30-16-6-2-1-3-7-16)14-21-23(29)28-20-9-5-4-8-19(20)27-24(28)32-21/h1-9,12-14H,10-11H2.
What are the key properties of 2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 483.38 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dichloro-4-(2-phenoxyethoxy)phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2889460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).