2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C20H10Cl2N2O2S — CID 3114589

IUPAC2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)sc2nc3ccccc3n12
InChIInChI=1S/C20H10Cl2N2O2S/c21-11-5-7-14(22)13(9-11)17-8-6-12(26-17)10-18-19(25)24-16-4-2-1-3-15(16)23-20(24)27-18/h1-10H
InChIKeyAWXPVPGWNAZVDW-UHFFFAOYSA-N
MW413.29 g/mol
LogP5.02
Rot. Bonds2

About 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 3114589) has the molecular formula C20H10Cl2N2O2S and a molecular weight of 413.29 g/mol. Its IUPAC name is 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID3114589
Molecular FormulaC20H10Cl2N2O2S
Molecular Weight413.29 g/mol
Exact Mass411.98
IUPAC Name2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)sc2nc3ccccc3n12
InChIInChI=1S/C20H10Cl2N2O2S/c21-11-5-7-14(22)13(9-11)17-8-6-12(26-17)10-18-19(25)24-16-4-2-1-3-15(16)23-20(24)27-18/h1-10H
InChIKeyAWXPVPGWNAZVDW-UHFFFAOYSA-N
XLogP5.02
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.29
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 3114589) is 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1c(=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)sc2nc3ccccc3n12.
What is the InChIKey of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is AWXPVPGWNAZVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl2N2O2S/c21-11-5-7-14(22)13(9-11)17-8-6-12(26-17)10-18-19(25)24-16-4-2-1-3-15(16)23-20(24)27-18/h1-10H.
What are the key properties of 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 413.29 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 3114589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).