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

C20H18F2N2O2S — CID 58274962

IUPAC1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C20H18F2N2O2S/c1-12(2)19(25)24-20(9-10-26-17-6-4-3-5-15(17)20)27-18(23-24)14-11-13(21)7-8-16(14)22/h3-8,11-12H,9-10H2,1-2H3
InChIKeyYRLNTHMQFJTNJT-UHFFFAOYSA-N
MW388.44 g/mol
LogP4.49
Rot. Bonds2

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

1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one (PubChem CID 58274962) has the molecular formula C20H18F2N2O2S and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one
PubChem CID58274962
Molecular FormulaC20H18F2N2O2S
Molecular Weight388.44 g/mol
Exact Mass388.11
IUPAC Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C20H18F2N2O2S/c1-12(2)19(25)24-20(9-10-26-17-6-4-3-5-15(17)20)27-18(23-24)14-11-13(21)7-8-16(14)22/h3-8,11-12H,9-10H2,1-2H3
InChIKeyYRLNTHMQFJTNJT-UHFFFAOYSA-N
XLogP4.49
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one (CID 58274962) is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one is CC(C)C(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12.
What is the InChIKey of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one?
The InChIKey is YRLNTHMQFJTNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2S/c1-12(2)19(25)24-20(9-10-26-17-6-4-3-5-15(17)20)27-18(23-24)14-11-13(21)7-8-16(14)22/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one?
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one has a molecular weight of 388.44 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58274962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).