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

C20H11N3O4S — CID 1240441

IUPAC2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2nc3ccccc3n12
InChIInChI=1S/C20H11N3O4S/c24-19-18(28-20-21-15-3-1-2-4-16(15)22(19)20)11-14-9-10-17(27-14)12-5-7-13(8-6-12)23(25)26/h1-11H
InChIKeyIUAFMCGOKRAGOP-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.63
Rot. Bonds3

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

2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 1240441) has the molecular formula C20H11N3O4S and a molecular weight of 389.39 g/mol. Its IUPAC name is 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID1240441
Molecular FormulaC20H11N3O4S
Molecular Weight389.39 g/mol
Exact Mass389.05
IUPAC Name2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1c(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2nc3ccccc3n12
InChIInChI=1S/C20H11N3O4S/c24-19-18(28-20-21-15-3-1-2-4-16(15)22(19)20)11-14-9-10-17(27-14)12-5-7-13(8-6-12)23(25)26/h1-11H
InChIKeyIUAFMCGOKRAGOP-UHFFFAOYSA-N
XLogP3.63
TPSA90.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 1041878
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
(2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5286975
2-[[5-(2,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2844221
3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 1492413
ethyl 2-chloro-5-[5-[(E)-(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoate
CID 126222579
2-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 2891497
1-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]anthracene-9,10-dione
CID 6737986
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
(2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 6081085

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 1240441) is 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1c(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)sc2nc3ccccc3n12.
What is the InChIKey of 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is IUAFMCGOKRAGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11N3O4S/c24-19-18(28-20-21-15-3-1-2-4-16(15)22(19)20)11-14-9-10-17(27-14)12-5-7-13(8-6-12)23(25)26/h1-11H.
What are the key properties of 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 389.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 1240441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).