3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one

C16H7Br2NO2S — CID 3608615

IUPAC3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
SMILESO=c1oc2c(Br)cc(Br)cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C16H7Br2NO2S/c17-9-5-8-6-10(16(20)21-14(8)11(18)7-9)15-19-12-3-1-2-4-13(12)22-15/h1-7H
InChIKeyUUWYRKNXQYRCFD-UHFFFAOYSA-N
MW437.11 g/mol
LogP5.59
Rot. Bonds1

About 3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one

3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one (PubChem CID 3608615) has the molecular formula C16H7Br2NO2S and a molecular weight of 437.11 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
PubChem CID3608615
Molecular FormulaC16H7Br2NO2S
Molecular Weight437.11 g/mol
Exact Mass434.86
IUPAC Name3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
SMILESO=c1oc2c(Br)cc(Br)cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C16H7Br2NO2S/c17-9-5-8-6-10(16(20)21-14(8)11(18)7-9)15-19-12-3-1-2-4-13(12)22-15/h1-7H
InChIKeyUUWYRKNXQYRCFD-UHFFFAOYSA-N
XLogP5.59
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.11
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one (CID 3608615) is 3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one is O=c1oc2c(Br)cc(Br)cc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one?
The InChIKey is UUWYRKNXQYRCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Br2NO2S/c17-9-5-8-6-10(16(20)21-14(8)11(18)7-9)15-19-12-3-1-2-4-13(12)22-15/h1-7H.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one?
3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one has a molecular weight of 437.11 g/mol, XLogP of 5.59, 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)-6,8-dibromochromen-2-one is sourced from PubChem (CID 3608615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).