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

C14H5ClF5N3O4S — CID 54732491

IUPAC7-chloro-4-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)c2ccc(Cl)cc2oc1=O
InChIInChI=1S/C14H5ClF5N3O4S/c15-4-1-2-5-6(3-4)27-10(26)7(8(5)24)9(25)21-12-23-22-11(28-12)13(16,17)14(18,19)20/h1-3,24H,(H,21,23,25)
InChIKeyFFKHTTGIFJKOQH-UHFFFAOYSA-N
MW441.72 g/mol
LogP3.91
Rot. Bonds3

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

7-chloro-4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide (PubChem CID 54732491) has the molecular formula C14H5ClF5N3O4S and a molecular weight of 441.72 g/mol. Its IUPAC name is 7-chloro-4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide.

Molecular Properties

Compound Name7-chloro-4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
PubChem CID54732491
Molecular FormulaC14H5ClF5N3O4S
Molecular Weight441.72 g/mol
Exact Mass440.96
IUPAC Name7-chloro-4-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)c2ccc(Cl)cc2oc1=O
InChIInChI=1S/C14H5ClF5N3O4S/c15-4-1-2-5-6(3-4)27-10(26)7(8(5)24)9(25)21-12-23-22-11(28-12)13(16,17)14(18,19)20/h1-3,24H,(H,21,23,25)
InChIKeyFFKHTTGIFJKOQH-UHFFFAOYSA-N
XLogP3.91
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.72
LogP ≤ 53.91
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 7-chloro-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 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) is 7-chloro-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 7-chloro-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 7-chloro-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)c2ccc(Cl)cc2oc1=O.
What is the InChIKey of 7-chloro-4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
The InChIKey is FFKHTTGIFJKOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5ClF5N3O4S/c15-4-1-2-5-6(3-4)27-10(26)7(8(5)24)9(25)21-12-23-22-11(28-12)13(16,17)14(18,19)20/h1-3,24H,(H,21,23,25).
What are the key properties of 7-chloro-4-hydroxy-2-oxo-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide?
7-chloro-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 441.72 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-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 54732491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).