4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide

C14H6F5N3O4S — CID 54736606

IUPAC4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)C(F)(F)F)s1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C14H6F5N3O4S/c15-13(16,14(17,18)19)11-21-22-12(27-11)20-9(24)7-8(23)5-3-1-2-4-6(5)26-10(7)25/h1-4,23H,(H,20,22,24)
InChIKeyPZKQKLYQKXYCRG-UHFFFAOYSA-N
MW407.28 g/mol
LogP3.26
Rot. Bonds3

About 4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide

4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (PubChem CID 54736606) has the molecular formula C14H6F5N3O4S and a molecular weight of 407.28 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
PubChem CID54736606
Molecular FormulaC14H6F5N3O4S
Molecular Weight407.28 g/mol
Exact Mass407.00
IUPAC Name4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)C(F)(F)F)s1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C14H6F5N3O4S/c15-13(16,14(17,18)19)11-21-22-12(27-11)20-9(24)7-8(23)5-3-1-2-4-6(5)26-10(7)25/h1-4,23H,(H,20,22,24)
InChIKeyPZKQKLYQKXYCRG-UHFFFAOYSA-N
XLogP3.26
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The IUPAC name of 4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (CID 54736606) is 4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is O=C(Nc1nnc(C(F)(F)C(F)(F)F)s1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The InChIKey is PZKQKLYQKXYCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F5N3O4S/c15-13(16,14(17,18)19)11-21-22-12(27-11)20-9(24)7-8(23)5-3-1-2-4-6(5)26-10(7)25/h1-4,23H,(H,20,22,24).
What are the key properties of 4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide has a molecular weight of 407.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 54736606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).