6-bromo-3-(thiadiazol-4-yl)chromen-2-one

C11H5BrN2O2S — CID 22424268

IUPAC6-bromo-3-(thiadiazol-4-yl)chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1csnn1
InChIInChI=1S/C11H5BrN2O2S/c12-7-1-2-10-6(3-7)4-8(11(15)16-10)9-5-17-14-13-9/h1-5H
InChIKeyVFLBWGJQRLSUJB-UHFFFAOYSA-N
MW309.14 g/mol
LogP3.07
Rot. Bonds1

About 6-bromo-3-(thiadiazol-4-yl)chromen-2-one

6-bromo-3-(thiadiazol-4-yl)chromen-2-one (PubChem CID 22424268) has the molecular formula C11H5BrN2O2S and a molecular weight of 309.14 g/mol. Its IUPAC name is 6-bromo-3-(thiadiazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name6-bromo-3-(thiadiazol-4-yl)chromen-2-one
PubChem CID22424268
Molecular FormulaC11H5BrN2O2S
Molecular Weight309.14 g/mol
Exact Mass307.93
IUPAC Name6-bromo-3-(thiadiazol-4-yl)chromen-2-one
SMILESO=c1oc2ccc(Br)cc2cc1-c1csnn1
InChIInChI=1S/C11H5BrN2O2S/c12-7-1-2-10-6(3-7)4-8(11(15)16-10)9-5-17-14-13-9/h1-5H
InChIKeyVFLBWGJQRLSUJB-UHFFFAOYSA-N
XLogP3.07
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.14
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-bromo-3-(thiadiazol-4-yl)chromen-2-one?
The IUPAC name of 6-bromo-3-(thiadiazol-4-yl)chromen-2-one (CID 22424268) is 6-bromo-3-(thiadiazol-4-yl)chromen-2-one.
What is the SMILES notation for 6-bromo-3-(thiadiazol-4-yl)chromen-2-one?
The canonical SMILES for 6-bromo-3-(thiadiazol-4-yl)chromen-2-one is O=c1oc2ccc(Br)cc2cc1-c1csnn1.
What is the InChIKey of 6-bromo-3-(thiadiazol-4-yl)chromen-2-one?
The InChIKey is VFLBWGJQRLSUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrN2O2S/c12-7-1-2-10-6(3-7)4-8(11(15)16-10)9-5-17-14-13-9/h1-5H.
What are the key properties of 6-bromo-3-(thiadiazol-4-yl)chromen-2-one?
6-bromo-3-(thiadiazol-4-yl)chromen-2-one has a molecular weight of 309.14 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(thiadiazol-4-yl)chromen-2-one is sourced from PubChem (CID 22424268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).