5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H19F3N2O4S — CID 158021318

IUPAC5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@@H](CCCC(F)F)CC3)S(=O)(=O)N1
InChIInChI=1S/C16H19F3N2O4S/c17-13(18)3-1-2-9-4-5-10-7-12(22)16(15(19)11(10)6-9)21-8-14(23)20-26(21,24)25/h7,9,13,22H,1-6,8H2,(H,20,23)/t9-/m0/s1
InChIKeyFGCCQFWRQIZFAF-VIFPVBQESA-N
MW392.40 g/mol
LogP2.25
Rot. Bonds5

About 5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 158021318) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is 5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID158021318
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@@H](CCCC(F)F)CC3)S(=O)(=O)N1
InChIInChI=1S/C16H19F3N2O4S/c17-13(18)3-1-2-9-4-5-10-7-12(22)16(15(19)11(10)6-9)21-8-14(23)20-26(21,24)25/h7,9,13,22H,1-6,8H2,(H,20,23)/t9-/m0/s1
InChIKeyFGCCQFWRQIZFAF-VIFPVBQESA-N
XLogP2.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

5-[(7R)-7-(aminomethyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162756719
5-[(7R)-7-amino-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103468
5-[(7S)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509508
5-[(7R)-7-amino-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509509
5-[(7R)-1-fluoro-3-hydroxy-7-(3-methylpentylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103153
5-[7-[2-(dimethylamino)ethyl]-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169128171
5-[(7S)-7-(ethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509520
5-[2-[(2-cyclobutylethylamino)methyl]-4-fluoro-6-hydroxy-2,3-dihydro-1H-inden-5-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103719
5-[8-fluoro-6-hydroxy-2-[[(1R)-3-oxocyclopentyl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 161047942
5-[(7R)-7-(dimethylamino)-4-fluoro-2-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176509519
5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103155
5-[2-[(2R)-2-amino-4-cyclohexylbutanoyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103304

Frequently Asked Questions

What is the IUPAC name of 5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 158021318) is 5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@@H](CCCC(F)F)CC3)S(=O)(=O)N1.
What is the InChIKey of 5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is FGCCQFWRQIZFAF-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c17-13(18)3-1-2-9-4-5-10-7-12(22)16(15(19)11(10)6-9)21-8-14(23)20-26(21,24)25/h7,9,13,22H,1-6,8H2,(H,20,23)/t9-/m0/s1.
What are the key properties of 5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 392.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7S)-7-(4,4-difluorobutyl)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 158021318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).