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

C13H6F3N3O4S — CID 54731968

IUPAC4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C13H6F3N3O4S/c14-13(15,16)11-18-19-12(24-11)17-9(21)7-8(20)5-3-1-2-4-6(5)23-10(7)22/h1-4,20H,(H,17,19,21)
InChIKeyKAAWTNPCMJTBGG-UHFFFAOYSA-N
MW357.27 g/mol
LogP2.62
Rot. Bonds2

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

4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (PubChem CID 54731968) has the molecular formula C13H6F3N3O4S and a molecular weight of 357.27 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.

Molecular Properties

Compound Name4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
PubChem CID54731968
Molecular FormulaC13H6F3N3O4S
Molecular Weight357.27 g/mol
Exact Mass357.00
IUPAC Name4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
SMILESO=C(Nc1nnc(C(F)(F)F)s1)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C13H6F3N3O4S/c14-13(15,16)11-18-19-12(24-11)17-9(21)7-8(20)5-3-1-2-4-6(5)23-10(7)22/h1-4,20H,(H,17,19,21)
InChIKeyKAAWTNPCMJTBGG-UHFFFAOYSA-N
XLogP2.62
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The IUPAC name of 4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (CID 54731968) is 4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.
What is the SMILES notation for 4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The canonical SMILES for 4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is O=C(Nc1nnc(C(F)(F)F)s1)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of 4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The InChIKey is KAAWTNPCMJTBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N3O4S/c14-13(15,16)11-18-19-12(24-11)17-9(21)7-8(20)5-3-1-2-4-6(5)23-10(7)22/h1-4,20H,(H,17,19,21).
What are the key properties of 4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide has a molecular weight of 357.27 g/mol, XLogP of 2.62, 2 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-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 54731968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).