(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C16H10BrN3O4S — CID 171983375

IUPAC(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=C1/C(=C/c2cc(Br)cc([N+](=O)[O-])c2O)SC2Nc3ccccc3N12
InChIInChI=1S/C16H10BrN3O4S/c17-9-5-8(14(21)12(7-9)20(23)24)6-13-15(22)19-11-4-2-1-3-10(11)18-16(19)25-13/h1-7,16,18,21H/b13-6-
InChIKeyIOYZZUWOPKTOJZ-MLPAPPSSSA-N
MW420.24 g/mol
LogP3.89
Rot. Bonds2

About (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 171983375) has the molecular formula C16H10BrN3O4S and a molecular weight of 420.24 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID171983375
Molecular FormulaC16H10BrN3O4S
Molecular Weight420.24 g/mol
Exact Mass418.96
IUPAC Name(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESO=C1/C(=C/c2cc(Br)cc([N+](=O)[O-])c2O)SC2Nc3ccccc3N12
InChIInChI=1S/C16H10BrN3O4S/c17-9-5-8(14(21)12(7-9)20(23)24)6-13-15(22)19-11-4-2-1-3-10(11)18-16(19)25-13/h1-7,16,18,21H/b13-6-
InChIKeyIOYZZUWOPKTOJZ-MLPAPPSSSA-N
XLogP3.89
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.24
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 171983375) is (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one is O=C1/C(=C/c2cc(Br)cc([N+](=O)[O-])c2O)SC2Nc3ccccc3N12.
What is the InChIKey of (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is IOYZZUWOPKTOJZ-MLPAPPSSSA-N. The full InChI is InChI=1S/C16H10BrN3O4S/c17-9-5-8(14(21)12(7-9)20(23)24)6-13-15(22)19-11-4-2-1-3-10(11)18-16(19)25-13/h1-7,16,18,21H/b13-6-.
What are the key properties of (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 420.24 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 171983375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).