(2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C17H12Br2N2O2S — CID 1205759

IUPAC(2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1c(Br)cc(Br)cc1/C=C1/S[C@@H]2Nc3ccccc3N2C1=O
InChIInChI=1S/C17H12Br2N2O2S/c1-23-15-9(6-10(18)8-11(15)19)7-14-16(22)21-13-5-3-2-4-12(13)20-17(21)24-14/h2-8,17,20H,1H3/b14-7+/t17-/m1/s1
InChIKeyAUSOKBQJGNKVSO-OEXZBZRSSA-N
MW468.17 g/mol
LogP5.05
Rot. Bonds2

About (2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 1205759) has the molecular formula C17H12Br2N2O2S and a molecular weight of 468.17 g/mol. Its IUPAC name is (2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one
PubChem CID1205759
Molecular FormulaC17H12Br2N2O2S
Molecular Weight468.17 g/mol
Exact Mass465.90
IUPAC Name(2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one
SMILESCOc1c(Br)cc(Br)cc1/C=C1/S[C@@H]2Nc3ccccc3N2C1=O
InChIInChI=1S/C17H12Br2N2O2S/c1-23-15-9(6-10(18)8-11(15)19)7-14-16(22)21-13-5-3-2-4-12(13)20-17(21)24-14/h2-8,17,20H,1H3/b14-7+/t17-/m1/s1
InChIKeyAUSOKBQJGNKVSO-OEXZBZRSSA-N
XLogP5.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.17
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The IUPAC name of (2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 1205759) is (2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one.
What is the SMILES notation for (2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The canonical SMILES for (2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one is COc1c(Br)cc(Br)cc1/C=C1/S[C@@H]2Nc3ccccc3N2C1=O.
What is the InChIKey of (2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
The InChIKey is AUSOKBQJGNKVSO-OEXZBZRSSA-N. The full InChI is InChI=1S/C17H12Br2N2O2S/c1-23-15-9(6-10(18)8-11(15)19)7-14-16(22)21-13-5-3-2-4-12(13)20-17(21)24-14/h2-8,17,20H,1H3/b14-7+/t17-/m1/s1.
What are the key properties of (2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one?
(2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 468.17 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3aR)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]-3a,4-dihydro-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 1205759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).