6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one

C13H7Br2NO2S — CID 1111914

IUPAC6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
SMILESCc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1
InChIInChI=1S/C13H7Br2NO2S/c1-6-16-11(5-19-6)9-3-7-2-8(14)4-10(15)12(7)18-13(9)17/h2-5H,1H3
InChIKeyKMSJUYVFHALBTB-UHFFFAOYSA-N
MW401.08 g/mol
LogP4.75
Rot. Bonds1

About 6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one

6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one (PubChem CID 1111914) has the molecular formula C13H7Br2NO2S and a molecular weight of 401.08 g/mol. Its IUPAC name is 6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
PubChem CID1111914
Molecular FormulaC13H7Br2NO2S
Molecular Weight401.08 g/mol
Exact Mass398.86
IUPAC Name6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one
SMILESCc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1
InChIInChI=1S/C13H7Br2NO2S/c1-6-16-11(5-19-6)9-3-7-2-8(14)4-10(15)12(7)18-13(9)17/h2-5H,1H3
InChIKeyKMSJUYVFHALBTB-UHFFFAOYSA-N
XLogP4.75
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.08
LogP ≤ 54.75
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 6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
The IUPAC name of 6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one (CID 1111914) is 6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one is Cc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1.
What is the InChIKey of 6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
The InChIKey is KMSJUYVFHALBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2NO2S/c1-6-16-11(5-19-6)9-3-7-2-8(14)4-10(15)12(7)18-13(9)17/h2-5H,1H3.
What are the key properties of 6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one?
6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one has a molecular weight of 401.08 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-(2-methyl-1,3-thiazol-4-yl)chromen-2-one is sourced from PubChem (CID 1111914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).