3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one

C25H16BrNO5S — CID 95398905

IUPAC3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one
SMILESO=c1oc2cc(OCc3cc(Br)cc4c3OCOC4)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C25H16BrNO5S/c26-17-7-15-11-29-13-31-23(15)16(8-17)12-30-18-6-5-14-9-19(25(28)32-21(14)10-18)24-27-20-3-1-2-4-22(20)33-24/h1-10H,11-13H2
InChIKeyQLMKINOMDWYQFO-UHFFFAOYSA-N
MW522.38 g/mol
LogP6.28
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one (PubChem CID 95398905) has the molecular formula C25H16BrNO5S and a molecular weight of 522.38 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one
PubChem CID95398905
Molecular FormulaC25H16BrNO5S
Molecular Weight522.38 g/mol
Exact Mass520.99
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one
SMILESO=c1oc2cc(OCc3cc(Br)cc4c3OCOC4)ccc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C25H16BrNO5S/c26-17-7-15-11-29-13-31-23(15)16(8-17)12-30-18-6-5-14-9-19(25(28)32-21(14)10-18)24-27-20-3-1-2-4-22(20)33-24/h1-10H,11-13H2
InChIKeyQLMKINOMDWYQFO-UHFFFAOYSA-N
XLogP6.28
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.38
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one (CID 95398905) is 3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one is O=c1oc2cc(OCc3cc(Br)cc4c3OCOC4)ccc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one?
The InChIKey is QLMKINOMDWYQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrNO5S/c26-17-7-15-11-29-13-31-23(15)16(8-17)12-30-18-6-5-14-9-19(25(28)32-21(14)10-18)24-27-20-3-1-2-4-22(20)33-24/h1-10H,11-13H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one has a molecular weight of 522.38 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]chromen-2-one is sourced from PubChem (CID 95398905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).