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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Related Compounds

2-[4-(2-Oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
CID 389225
6-bromo-3-(2-phenyl-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 1850155
2-[4-(6-bromo-2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]-3-(4-bromophenyl)acrylonitrile
CID 6151764
3-(4-methylthiazol-2-yl)-2H-chromen-2-one
CID 780517
2-[4-(6-Bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile
CID 2842970
6-bromo-3-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-2H-chromen-2-one
CID 3496084
6-bromo-3-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2H-chromen-2-one
CID 5216416
(2Z)-2-[4-(6-bromo-2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]-3-(4-fluorophenyl)prop-2-enenitrile
CID 18558342
6-bromo-3-[4-(2-thienyl)-1,3-thiazol-2-yl]-2H-chromen-2-one
CID 3430879
2-[4-(6-Bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
CID 747760
2H-1-Benzopyran-2-one, 3-(2-amino-4-thiazolyl)-6,8-dibromo-
CID 1034629
3-(2-Methyl-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 389233

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).