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

C19H16F2N2O2S — CID 42635606

IUPAC1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C19H16F2N2O2S/c1-2-17(24)23-19(9-10-25-16-6-4-3-5-14(16)19)26-18(22-23)13-11-12(20)7-8-15(13)21/h3-8,11H,2,9-10H2,1H3
InChIKeyMDDQGDJGSXWQBN-UHFFFAOYSA-N
MW374.41 g/mol
LogP4.25
Rot. Bonds2

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

1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one (PubChem CID 42635606) has the molecular formula C19H16F2N2O2S and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one
PubChem CID42635606
Molecular FormulaC19H16F2N2O2S
Molecular Weight374.41 g/mol
Exact Mass374.09
IUPAC Name1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2cc(F)ccc2F)SC12CCOc1ccccc12
InChIInChI=1S/C19H16F2N2O2S/c1-2-17(24)23-19(9-10-25-16-6-4-3-5-14(16)19)26-18(22-23)13-11-12(20)7-8-15(13)21/h3-8,11H,2,9-10H2,1H3
InChIKeyMDDQGDJGSXWQBN-UHFFFAOYSA-N
XLogP4.25
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]propan-1-one?
The IUPAC name of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one (CID 42635606) is 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-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]propan-1-one?
The canonical SMILES for 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is MDDQGDJGSXWQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2S/c1-2-17(24)23-19(9-10-25-16-6-4-3-5-14(16)19)26-18(22-23)13-11-12(20)7-8-15(13)21/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one?
1-[5-(2,5-difluorophenyl)spiro[1,3,4-thiadiazole-2,4'-2,3-dihydrochromene]-3-yl]propan-1-one has a molecular weight of 374.41 g/mol, XLogP of 4.25, 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]propan-1-one is sourced from PubChem (CID 42635606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).