(3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one

C13H9BrN2O2S — CID 47072961

IUPAC(3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESCc1cc(Br)c2c(c1)C(=O)/C(=C\c1csnn1)CO2
InChIInChI=1S/C13H9BrN2O2S/c1-7-2-10-12(17)8(4-9-6-19-16-15-9)5-18-13(10)11(14)3-7/h2-4,6H,5H2,1H3/b8-4-
InChIKeyTWWQVJVWQAOGLK-YWEYNIOJSA-N
MW337.20 g/mol
LogP3.27
Rot. Bonds1

About (3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one

(3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one (PubChem CID 47072961) has the molecular formula C13H9BrN2O2S and a molecular weight of 337.20 g/mol. Its IUPAC name is (3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one
PubChem CID47072961
Molecular FormulaC13H9BrN2O2S
Molecular Weight337.20 g/mol
Exact Mass335.96
IUPAC Name(3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESCc1cc(Br)c2c(c1)C(=O)/C(=C\c1csnn1)CO2
InChIInChI=1S/C13H9BrN2O2S/c1-7-2-10-12(17)8(4-9-6-19-16-15-9)5-18-13(10)11(14)3-7/h2-4,6H,5H2,1H3/b8-4-
InChIKeyTWWQVJVWQAOGLK-YWEYNIOJSA-N
XLogP3.27
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The IUPAC name of (3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one (CID 47072961) is (3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one.
What is the SMILES notation for (3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The canonical SMILES for (3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one is Cc1cc(Br)c2c(c1)C(=O)/C(=C\c1csnn1)CO2.
What is the InChIKey of (3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The InChIKey is TWWQVJVWQAOGLK-YWEYNIOJSA-N. The full InChI is InChI=1S/C13H9BrN2O2S/c1-7-2-10-12(17)8(4-9-6-19-16-15-9)5-18-13(10)11(14)3-7/h2-4,6H,5H2,1H3/b8-4-.
What are the key properties of (3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
(3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one has a molecular weight of 337.20 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-8-bromo-6-methyl-3-(thiadiazol-4-ylmethylidene)chromen-4-one is sourced from PubChem (CID 47072961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).