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

C23H14Cl2N2O2S — CID 2869406

IUPAC2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C23H14Cl2N2O2S/c24-17-10-7-15(11-18(17)25)13-29-16-8-5-14(6-9-16)12-21-22(28)27-20-4-2-1-3-19(20)26-23(27)30-21/h1-12H,13H2
InChIKeyRKLMMCWQNPWEJA-UHFFFAOYSA-N
MW453.35 g/mol
LogP5.34
Rot. Bonds4

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

2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2869406) has the molecular formula C23H14Cl2N2O2S and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID2869406
Molecular FormulaC23H14Cl2N2O2S
Molecular Weight453.35 g/mol
Exact Mass452.02
IUPAC Name2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C23H14Cl2N2O2S/c24-17-10-7-15(11-18(17)25)13-29-16-8-5-14(6-9-16)12-21-22(28)27-20-4-2-1-3-19(20)26-23(27)30-21/h1-12H,13H2
InChIKeyRKLMMCWQNPWEJA-UHFFFAOYSA-N
XLogP5.34
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.35
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2869406) is 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1c(=Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)sc2nc3ccccc3n12.
What is the InChIKey of 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is RKLMMCWQNPWEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O2S/c24-17-10-7-15(11-18(17)25)13-29-16-8-5-14(6-9-16)12-21-22(28)27-20-4-2-1-3-19(20)26-23(27)30-21/h1-12H,13H2.
What are the key properties of 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 453.35 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2869406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).