2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C21H14N2O2S2 — CID 2891497

IUPAC2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1ccc(Sc2ccc(C=c3sc4nc5ccccc5n4c3=O)o2)cc1
InChIInChI=1S/C21H14N2O2S2/c1-13-6-9-15(10-7-13)26-19-11-8-14(25-19)12-18-20(24)23-17-5-3-2-4-16(17)22-21(23)27-18/h2-12H,1H3
InChIKeyWYWUQCWZIJPQIL-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.51
Rot. Bonds3

About 2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 2891497) has the molecular formula C21H14N2O2S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID2891497
Molecular FormulaC21H14N2O2S2
Molecular Weight390.49 g/mol
Exact Mass390.05
IUPAC Name2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCc1ccc(Sc2ccc(C=c3sc4nc5ccccc5n4c3=O)o2)cc1
InChIInChI=1S/C21H14N2O2S2/c1-13-6-9-15(10-7-13)26-19-11-8-14(25-19)12-18-20(24)23-17-5-3-2-4-16(17)22-21(23)27-18/h2-12H,1H3
InChIKeyWYWUQCWZIJPQIL-UHFFFAOYSA-N
XLogP4.51
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1240441
(2Z)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1041878
3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 1492413
2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3617688
2-chloro-5-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 5438498
2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1363072
ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 126222579
1-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]anthracene-9,10-dione
CID 6737986
(2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6081085
2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 3114589
(2E)-2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2298627
methyl 2-methyl-3-[5-[(Z)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 124542662

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 2891497) is 2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1ccc(Sc2ccc(C=c3sc4nc5ccccc5n4c3=O)o2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is WYWUQCWZIJPQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S2/c1-13-6-9-15(10-7-13)26-19-11-8-14(25-19)12-18-20(24)23-17-5-3-2-4-16(17)22-21(23)27-18/h2-12H,1H3.
What are the key properties of 2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 390.49 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 2891497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).