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'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one
CID 71622682
3-[7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-2-oxochromen-4-yl]-8-ethoxychromen-2-one
CID 95398900
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
CID 3701094
3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
CID 3608615
3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
CID 137366846
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
7-(1,3-benzothiazol-2-ylmethoxy)chromen-2-one
CID 2705029
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
4-[[3-(1,3-benzothiazol-2-yl)phenoxy]methyl]-6-methoxychromen-2-one
CID 11847501

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).