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

C12H7BrN2O2S — CID 94198952

IUPAC(3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESO=C1/C(=C\c2csnn2)COc2c(Br)cccc21
InChIInChI=1S/C12H7BrN2O2S/c13-10-3-1-2-9-11(16)7(5-17-12(9)10)4-8-6-18-15-14-8/h1-4,6H,5H2/b7-4-
InChIKeyGEQUGGMXQXPXNW-DAXSKMNVSA-N
MW323.17 g/mol
LogP2.96
Rot. Bonds1

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

(3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one (PubChem CID 94198952) has the molecular formula C12H7BrN2O2S and a molecular weight of 323.17 g/mol. Its IUPAC name is (3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one
PubChem CID94198952
Molecular FormulaC12H7BrN2O2S
Molecular Weight323.17 g/mol
Exact Mass321.94
IUPAC Name(3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESO=C1/C(=C\c2csnn2)COc2c(Br)cccc21
InChIInChI=1S/C12H7BrN2O2S/c13-10-3-1-2-9-11(16)7(5-17-12(9)10)4-8-6-18-15-14-8/h1-4,6H,5H2/b7-4-
InChIKeyGEQUGGMXQXPXNW-DAXSKMNVSA-N
XLogP2.96
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 52.96
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-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The IUPAC name of (3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one (CID 94198952) is (3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one.
What is the SMILES notation for (3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The canonical SMILES for (3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one is O=C1/C(=C\c2csnn2)COc2c(Br)cccc21.
What is the InChIKey of (3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The InChIKey is GEQUGGMXQXPXNW-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H7BrN2O2S/c13-10-3-1-2-9-11(16)7(5-17-12(9)10)4-8-6-18-15-14-8/h1-4,6H,5H2/b7-4-.
What are the key properties of (3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
(3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one has a molecular weight of 323.17 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-8-bromo-3-(thiadiazol-4-ylmethylidene)chromen-4-one is sourced from PubChem (CID 94198952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).