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

C19H16F2N2O3S — CID 42635776

IUPAC1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C19H16F2N2O3S/c1-25-11-17(24)23-19(8-9-26-16-5-3-2-4-14(16)19)27-18(22-23)13-10-12(20)6-7-15(13)21/h2-7,10H,8-9,11H2,1H3
InChIKeyQGQBTWIQMUMLAZ-UHFFFAOYSA-N
MW390.41 g/mol
LogP3.48
Rot. Bonds3

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

1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxyethanone (PubChem CID 42635776) has the molecular formula C19H16F2N2O3S and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxyethanone
PubChem CID42635776
Molecular FormulaC19H16F2N2O3S
Molecular Weight390.41 g/mol
Exact Mass390.08
IUPAC Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxyethanone
SMILESCOCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C19H16F2N2O3S/c1-25-11-17(24)23-19(8-9-26-16-5-3-2-4-14(16)19)27-18(22-23)13-10-12(20)6-7-15(13)21/h2-7,10H,8-9,11H2,1H3
InChIKeyQGQBTWIQMUMLAZ-UHFFFAOYSA-N
XLogP3.48
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-methoxyethanone?
The IUPAC name of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxyethanone (CID 42635776) is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxyethanone?
The canonical SMILES for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxyethanone is COCC(=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-methoxyethanone?
The InChIKey is QGQBTWIQMUMLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3S/c1-25-11-17(24)23-19(8-9-26-16-5-3-2-4-14(16)19)27-18(22-23)13-10-12(20)6-7-15(13)21/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxyethanone?
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]-2-methoxyethanone has a molecular weight of 390.41 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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-methoxyethanone is sourced from PubChem (CID 42635776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).