3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one

C16H8BrNO2S — CID 1119428

IUPAC3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C16H8BrNO2S/c17-10-5-6-13-9(7-10)8-11(16(19)20-13)15-18-12-3-1-2-4-14(12)21-15/h1-8H
InChIKeyIIJGVZAEJAKKJO-UHFFFAOYSA-N
MW358.22 g/mol
LogP4.83
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one

3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one (PubChem CID 1119428) has the molecular formula C16H8BrNO2S and a molecular weight of 358.22 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
PubChem CID1119428
Molecular FormulaC16H8BrNO2S
Molecular Weight358.22 g/mol
Exact Mass356.95
IUPAC Name3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C16H8BrNO2S/c17-10-5-6-13-9(7-10)8-11(16(19)20-13)15-18-12-3-1-2-4-14(12)21-15/h1-8H
InChIKeyIIJGVZAEJAKKJO-UHFFFAOYSA-N
XLogP4.83
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571
2-[2-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-4-yl]benzo[f]chromen-3-one
CID 2185414
3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one
CID 71622682
3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
CID 934492
3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
CID 88742087
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
6-bromo-3-[2-(2-iminochromen-3-yl)-1,3-thiazol-4-yl]chromen-2-one
CID 4694725
3-(1,3-benzothiazol-2-yl)-7-[ethenyl(ethyl)amino]chromen-2-one
CID 58895602
6-bromo-3-[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
CID 1119356

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one (CID 1119428) is 3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one?
The InChIKey is IIJGVZAEJAKKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrNO2S/c17-10-5-6-13-9(7-10)8-11(16(19)20-13)15-18-12-3-1-2-4-14(12)21-15/h1-8H.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one?
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one has a molecular weight of 358.22 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one is sourced from PubChem (CID 1119428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).