6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one

C11H4Br2N2O2S — CID 100921268

IUPAC6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one
SMILESO=c1oc2c(Br)cc(Br)cc2cc1-c1csnn1
InChIInChI=1S/C11H4Br2N2O2S/c12-6-1-5-2-7(9-4-18-15-14-9)11(16)17-10(5)8(13)3-6/h1-4H
InChIKeyOLFXWPBALQEGMG-UHFFFAOYSA-N
MW388.04 g/mol
LogP3.84
Rot. Bonds1

About 6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one

6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one (PubChem CID 100921268) has the molecular formula C11H4Br2N2O2S and a molecular weight of 388.04 g/mol. Its IUPAC name is 6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one
PubChem CID100921268
Molecular FormulaC11H4Br2N2O2S
Molecular Weight388.04 g/mol
Exact Mass385.84
IUPAC Name6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one
SMILESO=c1oc2c(Br)cc(Br)cc2cc1-c1csnn1
InChIInChI=1S/C11H4Br2N2O2S/c12-6-1-5-2-7(9-4-18-15-14-9)11(16)17-10(5)8(13)3-6/h1-4H
InChIKeyOLFXWPBALQEGMG-UHFFFAOYSA-N
XLogP3.84
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.04
LogP ≤ 53.84
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 6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one?
The IUPAC name of 6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one (CID 100921268) is 6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one.
What is the SMILES notation for 6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one?
The canonical SMILES for 6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one is O=c1oc2c(Br)cc(Br)cc2cc1-c1csnn1.
What is the InChIKey of 6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one?
The InChIKey is OLFXWPBALQEGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Br2N2O2S/c12-6-1-5-2-7(9-4-18-15-14-9)11(16)17-10(5)8(13)3-6/h1-4H.
What are the key properties of 6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one?
6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one has a molecular weight of 388.04 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-3-(thiadiazol-4-yl)chromen-2-one is sourced from PubChem (CID 100921268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).