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

C13H5F4N3O4S — CID 54734751

IUPAC7-fluoro-4-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)c2ccc(F)cc2oc1=O
InChIInChI=1S/C13H5F4N3O4S/c14-4-1-2-5-6(3-4)24-10(23)7(8(5)21)9(22)18-12-20-19-11(25-12)13(15,16)17/h1-3,21H,(H,18,20,22)
InChIKeyFIPHQOZOHKAXMI-UHFFFAOYSA-N
MW375.26 g/mol
LogP2.76
Rot. Bonds2

About 7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide

7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (PubChem CID 54734751) has the molecular formula C13H5F4N3O4S and a molecular weight of 375.26 g/mol. Its IUPAC name is 7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.

Molecular Properties

Compound Name7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
PubChem CID54734751
Molecular FormulaC13H5F4N3O4S
Molecular Weight375.26 g/mol
Exact Mass374.99
IUPAC Name7-fluoro-4-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)c2ccc(F)cc2oc1=O
InChIInChI=1S/C13H5F4N3O4S/c14-4-1-2-5-6(3-4)24-10(23)7(8(5)21)9(22)18-12-20-19-11(25-12)13(15,16)17/h1-3,21H,(H,18,20,22)
InChIKeyFIPHQOZOHKAXMI-UHFFFAOYSA-N
XLogP2.76
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.26
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide
CID 650007
2-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-2H-chromene-3-carboxamide
CID 835064
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxo-2H-chromene-3-carboxamide
CID 671784
2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 40453343
7-chloro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54711326
7-fluoro-4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54728141
4-hydroxy-7-methyl-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54730070
4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54731968
7-chloro-4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54732491
4-hydroxy-7-methoxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54735382
4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54736606
6-chloro-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-4-hydroxy-2-oxochromene-3-carboxamide
CID 57018004

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The IUPAC name of 7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (CID 54734751) is 7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.
What is the SMILES notation for 7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The canonical SMILES for 7-fluoro-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)c2ccc(F)cc2oc1=O.
What is the InChIKey of 7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The InChIKey is FIPHQOZOHKAXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5F4N3O4S/c14-4-1-2-5-6(3-4)24-10(23)7(8(5)21)9(22)18-12-20-19-11(25-12)13(15,16)17/h1-3,21H,(H,18,20,22).
What are the key properties of 7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide has a molecular weight of 375.26 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-hydroxy-2-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide is sourced from PubChem (CID 54734751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).