(3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one

C13H10N2O3S — CID 47203680

IUPAC(3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1csnn1)CO2
InChIInChI=1S/C13H10N2O3S/c1-17-10-2-3-12-11(5-10)13(16)8(6-18-12)4-9-7-19-15-14-9/h2-5,7H,6H2,1H3/b8-4+
InChIKeyDMPQDKUQTGKVKI-XBXARRHUSA-N
MW274.30 g/mol
LogP2.21
Rot. Bonds2

About (3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one

(3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one (PubChem CID 47203680) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is (3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one.

Molecular Properties

Compound Name(3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one
PubChem CID47203680
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name(3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1csnn1)CO2
InChIInChI=1S/C13H10N2O3S/c1-17-10-2-3-12-11(5-10)13(16)8(6-18-12)4-9-7-19-15-14-9/h2-5,7H,6H2,1H3/b8-4+
InChIKeyDMPQDKUQTGKVKI-XBXARRHUSA-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)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The IUPAC name of (3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one (CID 47203680) is (3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one.
What is the SMILES notation for (3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The canonical SMILES for (3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one is COc1ccc2c(c1)C(=O)/C(=C/c1csnn1)CO2.
What is the InChIKey of (3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
The InChIKey is DMPQDKUQTGKVKI-XBXARRHUSA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-17-10-2-3-12-11(5-10)13(16)8(6-18-12)4-9-7-19-15-14-9/h2-5,7H,6H2,1H3/b8-4+.
What are the key properties of (3E)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one?
(3E)-6-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)-6-methoxy-3-(thiadiazol-4-ylmethylidene)chromen-4-one is sourced from PubChem (CID 47203680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).