(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C16H8BrN3O3S — CID 5436056

IUPAC(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C/c2ccc(Br)c([N+](=O)[O-])c2)sc2nc3ccccc3n12
InChIInChI=1S/C16H8BrN3O3S/c17-10-6-5-9(7-13(10)20(22)23)8-14-15(21)19-12-4-2-1-3-11(12)18-16(19)24-14/h1-8H/b14-8-
InChIKeyMVZFZQOAEKQMGT-ZSOIEALJSA-N
MW402.23 g/mol
LogP3.13
Rot. Bonds2

About (2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 5436056) has the molecular formula C16H8BrN3O3S and a molecular weight of 402.23 g/mol. Its IUPAC name is (2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID5436056
Molecular FormulaC16H8BrN3O3S
Molecular Weight402.23 g/mol
Exact Mass400.95
IUPAC Name(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=c1/c(=C/c2ccc(Br)c([N+](=O)[O-])c2)sc2nc3ccccc3n12
InChIInChI=1S/C16H8BrN3O3S/c17-10-6-5-9(7-13(10)20(22)23)8-14-15(21)19-12-4-2-1-3-11(12)18-16(19)24-14/h1-8H/b14-8-
InChIKeyMVZFZQOAEKQMGT-ZSOIEALJSA-N
XLogP3.13
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 5436056) is (2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=c1/c(=C/c2ccc(Br)c([N+](=O)[O-])c2)sc2nc3ccccc3n12.
What is the InChIKey of (2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is MVZFZQOAEKQMGT-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H8BrN3O3S/c17-10-6-5-9(7-13(10)20(22)23)8-14-15(21)19-12-4-2-1-3-11(12)18-16(19)24-14/h1-8H/b14-8-.
What are the key properties of (2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 402.23 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-bromo-3-nitrophenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 5436056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).