7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one

C12H8N2O3S — CID 158909644

IUPAC7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
SMILESCc1nnc(-c2cc3ccc(O)cc3oc2=O)s1
InChIInChI=1S/C12H8N2O3S/c1-6-13-14-11(18-6)9-4-7-2-3-8(15)5-10(7)17-12(9)16/h2-5,15H,1H3
InChIKeyLLLUPYGPJYSXTE-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.33
Rot. Bonds1

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

7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one (PubChem CID 158909644) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is 7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
PubChem CID158909644
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Name7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
SMILESCc1nnc(-c2cc3ccc(O)cc3oc2=O)s1
InChIInChI=1S/C12H8N2O3S/c1-6-13-14-11(18-6)9-4-7-2-3-8(15)5-10(7)17-12(9)16/h2-5,15H,1H3
InChIKeyLLLUPYGPJYSXTE-UHFFFAOYSA-N
XLogP2.33
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one?
The IUPAC name of 7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one (CID 158909644) is 7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one.
What is the SMILES notation for 7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one?
The canonical SMILES for 7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one is Cc1nnc(-c2cc3ccc(O)cc3oc2=O)s1.
What is the InChIKey of 7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one?
The InChIKey is LLLUPYGPJYSXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c1-6-13-14-11(18-6)9-4-7-2-3-8(15)5-10(7)17-12(9)16/h2-5,15H,1H3.
What are the key properties of 7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one?
7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one has a molecular weight of 260.27 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one is sourced from PubChem (CID 158909644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).