[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone

C22H15F2N3O2S — CID 42634876

IUPAC[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C22H15F2N3O2S/c23-15-7-8-18(24)16(12-15)20-26-27(21(28)14-4-3-10-25-13-14)22(30-20)9-11-29-19-6-2-1-5-17(19)22/h1-8,10,12-13H,9,11H2
InChIKeyRUIJJGXWEHWXAP-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.55
Rot. Bonds2

About [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone

[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone (PubChem CID 42634876) has the molecular formula C22H15F2N3O2S and a molecular weight of 423.44 g/mol. Its IUPAC name is [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone
PubChem CID42634876
Molecular FormulaC22H15F2N3O2S
Molecular Weight423.44 g/mol
Exact Mass423.09
IUPAC Name[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C22H15F2N3O2S/c23-15-7-8-18(24)16(12-15)20-26-27(21(28)14-4-3-10-25-13-14)22(30-20)9-11-29-19-6-2-1-5-17(19)22/h1-8,10,12-13H,9,11H2
InChIKeyRUIJJGXWEHWXAP-UHFFFAOYSA-N
XLogP4.55
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone (CID 42634876) is [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12.
What is the InChIKey of [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone?
The InChIKey is RUIJJGXWEHWXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O2S/c23-15-7-8-18(24)16(12-15)20-26-27(21(28)14-4-3-10-25-13-14)22(30-20)9-11-29-19-6-2-1-5-17(19)22/h1-8,10,12-13H,9,11H2.
What are the key properties of [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone?
[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone has a molecular weight of 423.44 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 42634876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).