(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one

C25H15BrN2O3S — CID 5293676

IUPAC(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one
SMILESO=c1/c(=C\c2cc3c(cc2Br)OCO3)sc2nc(-c3ccccc3)c(-c3ccccc3)n12
InChIInChI=1S/C25H15BrN2O3S/c26-18-13-20-19(30-14-31-20)11-17(18)12-21-24(29)28-23(16-9-5-2-6-10-16)22(27-25(28)32-21)15-7-3-1-4-8-15/h1-13H,14H2/b21-12+
InChIKeyZPMVOTJVPBUPKQ-CIAFOILYSA-N
MW503.38 g/mol
LogP5.13
Rot. Bonds3

About (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one

(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one (PubChem CID 5293676) has the molecular formula C25H15BrN2O3S and a molecular weight of 503.38 g/mol. Its IUPAC name is (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one.

Molecular Properties

Compound Name(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one
PubChem CID5293676
Molecular FormulaC25H15BrN2O3S
Molecular Weight503.38 g/mol
Exact Mass502.00
IUPAC Name(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one
SMILESO=c1/c(=C\c2cc3c(cc2Br)OCO3)sc2nc(-c3ccccc3)c(-c3ccccc3)n12
InChIInChI=1S/C25H15BrN2O3S/c26-18-13-20-19(30-14-31-20)11-17(18)12-21-24(29)28-23(16-9-5-2-6-10-16)22(27-25(28)32-21)15-7-3-1-4-8-15/h1-13H,14H2/b21-12+
InChIKeyZPMVOTJVPBUPKQ-CIAFOILYSA-N
XLogP5.13
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one?
The IUPAC name of (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one (CID 5293676) is (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one.
What is the SMILES notation for (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one?
The canonical SMILES for (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one is O=c1/c(=C\c2cc3c(cc2Br)OCO3)sc2nc(-c3ccccc3)c(-c3ccccc3)n12.
What is the InChIKey of (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one?
The InChIKey is ZPMVOTJVPBUPKQ-CIAFOILYSA-N. The full InChI is InChI=1S/C25H15BrN2O3S/c26-18-13-20-19(30-14-31-20)11-17(18)12-21-24(29)28-23(16-9-5-2-6-10-16)22(27-25(28)32-21)15-7-3-1-4-8-15/h1-13H,14H2/b21-12+.
What are the key properties of (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one?
(2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one has a molecular weight of 503.38 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-5,6-diphenylimidazo[2,1-b][1,3]thiazol-3-one is sourced from PubChem (CID 5293676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).