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

C17H10FN3O2S — CID 767294

IUPAC3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C17H10FN3O2S/c18-12-6-2-3-7-13(12)19-17-21-20-15(24-17)11-9-10-5-1-4-8-14(10)23-16(11)22/h1-9H,(H,19,21)
InChIKeyJVKQAGUPZIRISA-UHFFFAOYSA-N
MW339.35 g/mol
LogP4.19
Rot. Bonds3

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

3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (PubChem CID 767294) has the molecular formula C17H10FN3O2S and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
PubChem CID767294
Molecular FormulaC17H10FN3O2S
Molecular Weight339.35 g/mol
Exact Mass339.05
IUPAC Name3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1nnc(Nc2ccccc2F)s1
InChIInChI=1S/C17H10FN3O2S/c18-12-6-2-3-7-13(12)19-17-21-20-15(24-17)11-9-10-5-1-4-8-14(10)23-16(11)22/h1-9H,(H,19,21)
InChIKeyJVKQAGUPZIRISA-UHFFFAOYSA-N
XLogP4.19
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.19
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-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The IUPAC name of 3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one (CID 767294) is 3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The canonical SMILES for 3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1nnc(Nc2ccccc2F)s1.
What is the InChIKey of 3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
The InChIKey is JVKQAGUPZIRISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN3O2S/c18-12-6-2-3-7-13(12)19-17-21-20-15(24-17)11-9-10-5-1-4-8-14(10)23-16(11)22/h1-9H,(H,19,21).
What are the key properties of 3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one?
3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one has a molecular weight of 339.35 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 767294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).