7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one

C12H7ClN2O3S — CID 60727066

IUPAC7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3nsnc3Cl)ccc12
InChIInChI=1S/C12H7ClN2O3S/c1-6-4-10(16)18-9-5-7(2-3-8(6)9)17-12-11(13)14-19-15-12/h2-5H,1H3
InChIKeyUXDMBBNLONIKBG-UHFFFAOYSA-N
MW294.72 g/mol
LogP3.40
Rot. Bonds2

About 7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one

7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one (PubChem CID 60727066) has the molecular formula C12H7ClN2O3S and a molecular weight of 294.72 g/mol. Its IUPAC name is 7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one
PubChem CID60727066
Molecular FormulaC12H7ClN2O3S
Molecular Weight294.72 g/mol
Exact Mass293.99
IUPAC Name7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Oc3nsnc3Cl)ccc12
InChIInChI=1S/C12H7ClN2O3S/c1-6-4-10(16)18-9-5-7(2-3-8(6)9)17-12-11(13)14-19-15-12/h2-5H,1H3
InChIKeyUXDMBBNLONIKBG-UHFFFAOYSA-N
XLogP3.40
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.72
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-amino-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 16782298
7-[(2-chloro-5-methyl-4-pyridinyl)oxy]-4-methylchromen-2-one
CID 83269220
7-(5-bromopyrimidin-4-yl)oxy-4-methylchromen-2-one
CID 66317999
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
3-chloro-4-(3-methyl-4-propan-2-ylphenoxy)-1,2,5-thiadiazole
CID 63506599
7-(6-amino-2-methylpyrimidin-4-yl)oxy-4-methylchromen-2-one
CID 80866814
7-[(6-bromo-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 63963411
3-chloro-4-(4-chloro-3,5-dimethylphenoxy)-1,2,5-thiadiazole
CID 61057608
7-but-3-yn-2-yloxy-4-methylchromen-2-one
CID 100933119
4-methyl-7-[6-(methylamino)pyrazin-2-yl]oxychromen-2-one
CID 80866622
6-(4-methyl-2-oxochromen-7-yl)oxypyridine-2-carbonitrile
CID 64594177
7-(3-amino-5-fluorophenoxy)-4-methylchromen-2-one
CID 80752233

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one?
The IUPAC name of 7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one (CID 60727066) is 7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(Oc3nsnc3Cl)ccc12.
What is the InChIKey of 7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one?
The InChIKey is UXDMBBNLONIKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O3S/c1-6-4-10(16)18-9-5-7(2-3-8(6)9)17-12-11(13)14-19-15-12/h2-5H,1H3.
What are the key properties of 7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one?
7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one has a molecular weight of 294.72 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chloro-1,2,5-thiadiazol-3-yl)oxy]-4-methylchromen-2-one is sourced from PubChem (CID 60727066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).