3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one

C14H12N2O3S — CID 15066886

IUPAC3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one
SMILESCc1nnc(COc2ccc3cc(C)c(=O)oc3c2)s1
InChIInChI=1S/C14H12N2O3S/c1-8-5-10-3-4-11(6-12(10)19-14(8)17)18-7-13-16-15-9(2)20-13/h3-6H,7H2,1-2H3
InChIKeyAIDIXDSWDCDRTF-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.84
Rot. Bonds3

About 3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one

3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one (PubChem CID 15066886) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one
PubChem CID15066886
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one
SMILESCc1nnc(COc2ccc3cc(C)c(=O)oc3c2)s1
InChIInChI=1S/C14H12N2O3S/c1-8-5-10-3-4-11(6-12(10)19-14(8)17)18-7-13-16-15-9(2)20-13/h3-6H,7H2,1-2H3
InChIKeyAIDIXDSWDCDRTF-UHFFFAOYSA-N
XLogP2.84
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.84
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 3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one?
The IUPAC name of 3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one (CID 15066886) is 3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one.
What is the SMILES notation for 3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one?
The canonical SMILES for 3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one is Cc1nnc(COc2ccc3cc(C)c(=O)oc3c2)s1.
What is the InChIKey of 3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one?
The InChIKey is AIDIXDSWDCDRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c1-8-5-10-3-4-11(6-12(10)19-14(8)17)18-7-13-16-15-9(2)20-13/h3-6H,7H2,1-2H3.
What are the key properties of 3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one?
3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one has a molecular weight of 288.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxy]chromen-2-one is sourced from PubChem (CID 15066886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).