3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one

C12H9N3O2S — CID 3244772

IUPAC3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESCNc1nnc(-c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C12H9N3O2S/c1-13-12-15-14-10(18-12)8-6-7-4-2-3-5-9(7)17-11(8)16/h2-6H,1H3,(H,13,15)
InChIKeyDZTWMCBALPGOQO-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.35
Rot. Bonds2

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

3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one (PubChem CID 3244772) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one
PubChem CID3244772
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESCNc1nnc(-c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C12H9N3O2S/c1-13-12-15-14-10(18-12)8-6-7-4-2-3-5-9(7)17-11(8)16/h2-6H,1H3,(H,13,15)
InChIKeyDZTWMCBALPGOQO-UHFFFAOYSA-N
XLogP2.35
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.35
H-Bond Donors ≤ 51
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-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one (CID 3244772) is 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one is CNc1nnc(-c2cc3ccccc3oc2=O)s1.
What is the InChIKey of 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The InChIKey is DZTWMCBALPGOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c1-13-12-15-14-10(18-12)8-6-7-4-2-3-5-9(7)17-11(8)16/h2-6H,1H3,(H,13,15).
What are the key properties of 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one has a molecular weight of 259.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(methylamino)-1,3,4-thiadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 3244772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).