(2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C21H12N4O4S — CID 5348804

IUPAC(2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C21H12N4O4S/c26-20-18(30-21-23-16-3-1-2-4-17(16)24(20)21)11-13-5-8-15(9-6-13)29-19-10-7-14(12-22-19)25(27)28/h1-12H/b18-11-
InChIKeyHYESQVDBEHAVEI-WQRHYEAKSA-N
MW416.42 g/mol
LogP3.55
Rot. Bonds4

About (2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 5348804) has the molecular formula C21H12N4O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is (2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID5348804
Molecular FormulaC21H12N4O4S
Molecular Weight416.42 g/mol
Exact Mass416.06
IUPAC Name(2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)sc2nc3ccccc3n12
InChIInChI=1S/C21H12N4O4S/c26-20-18(30-21-23-16-3-1-2-4-17(16)24(20)21)11-13-5-8-15(9-6-13)29-19-10-7-14(12-22-19)25(27)28/h1-12H/b18-11-
InChIKeyHYESQVDBEHAVEI-WQRHYEAKSA-N
XLogP3.55
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 5348804) is (2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1/c(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)sc2nc3ccccc3n12.
What is the InChIKey of (2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is HYESQVDBEHAVEI-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H12N4O4S/c26-20-18(30-21-23-16-3-1-2-4-17(16)24(20)21)11-13-5-8-15(9-6-13)29-19-10-7-14(12-22-19)25(27)28/h1-12H/b18-11-.
What are the key properties of (2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 416.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 5348804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).