7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one

C13H9ClN2O3S — CID 37291318

IUPAC7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nnsc3Cl)ccc12
InChIInChI=1S/C13H9ClN2O3S/c1-7-4-12(17)19-11-5-8(2-3-9(7)11)18-6-10-13(14)20-16-15-10/h2-5H,6H2,1H3
InChIKeyYJYHHPDKONQHOC-UHFFFAOYSA-N
MW308.75 g/mol
LogP3.19
Rot. Bonds3

About 7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one

7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one (PubChem CID 37291318) has the molecular formula C13H9ClN2O3S and a molecular weight of 308.75 g/mol. Its IUPAC name is 7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one
PubChem CID37291318
Molecular FormulaC13H9ClN2O3S
Molecular Weight308.75 g/mol
Exact Mass308.00
IUPAC Name7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3nnsc3Cl)ccc12
InChIInChI=1S/C13H9ClN2O3S/c1-7-4-12(17)19-11-5-8(2-3-9(7)11)18-6-10-13(14)20-16-15-10/h2-5H,6H2,1H3
InChIKeyYJYHHPDKONQHOC-UHFFFAOYSA-N
XLogP3.19
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one (CID 37291318) is 7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCc3nnsc3Cl)ccc12.
What is the InChIKey of 7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one?
The InChIKey is YJYHHPDKONQHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O3S/c1-7-4-12(17)19-11-5-8(2-3-9(7)11)18-6-10-13(14)20-16-15-10/h2-5H,6H2,1H3.
What are the key properties of 7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one?
7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one has a molecular weight of 308.75 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chlorothiadiazol-4-yl)methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 37291318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).