(3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one

C13H10N2O3S — CID 47072955

IUPAC(3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESCOc1cccc2c1OC/C(=C\c1csnn1)C2=O
InChIInChI=1S/C13H10N2O3S/c1-17-11-4-2-3-10-12(16)8(6-18-13(10)11)5-9-7-19-15-14-9/h2-5,7H,6H2,1H3/b8-5+
InChIKeyQHCDDWLXDXQPPK-VMPITWQZSA-N
MW274.30 g/mol
LogP2.21
Rot. Bonds2

About (3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one

(3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one (PubChem CID 47072955) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is (3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one
PubChem CID47072955
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name(3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESCOc1cccc2c1OC/C(=C\c1csnn1)C2=O
InChIInChI=1S/C13H10N2O3S/c1-17-11-4-2-3-10-12(16)8(6-18-13(10)11)5-9-7-19-15-14-9/h2-5,7H,6H2,1H3/b8-5+
InChIKeyQHCDDWLXDXQPPK-VMPITWQZSA-N
XLogP2.21
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The IUPAC name of (3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one (CID 47072955) is (3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one.
What is the SMILES notation for (3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The canonical SMILES for (3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one is COc1cccc2c1OC/C(=C\c1csnn1)C2=O.
What is the InChIKey of (3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The InChIKey is QHCDDWLXDXQPPK-VMPITWQZSA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-17-11-4-2-3-10-12(16)8(6-18-13(10)11)5-9-7-19-15-14-9/h2-5,7H,6H2,1H3/b8-5+.
What are the key properties of (3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
(3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one has a molecular weight of 274.30 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-8-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one is sourced from PubChem (CID 47072955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).