5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C15H18F3N3O5S — CID 162756735

IUPAC5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CO3)S(=O)(=O)N1
InChIInChI=1S/C15H18F3N3O5S/c16-12(17)2-1-3-19-8-4-9-11(26-7-8)5-10(22)15(14(9)18)21-6-13(23)20-27(21,24)25/h5,8,12,19,22H,1-4,6-7H2,(H,20,23)/t8-/m0/s1
InChIKeyMESAPVLWVXZMRR-QMMMGPOBSA-N
MW409.39 g/mol
LogP0.65
Rot. Bonds6

About 5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 162756735) has the molecular formula C15H18F3N3O5S and a molecular weight of 409.39 g/mol. Its IUPAC name is 5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID162756735
Molecular FormulaC15H18F3N3O5S
Molecular Weight409.39 g/mol
Exact Mass409.09
IUPAC Name5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CO3)S(=O)(=O)N1
InChIInChI=1S/C15H18F3N3O5S/c16-12(17)2-1-3-19-8-4-9-11(26-7-8)5-10(22)15(14(9)18)21-6-13(23)20-27(21,24)25/h5,8,12,19,22H,1-4,6-7H2,(H,20,23)/t8-/m0/s1
InChIKeyMESAPVLWVXZMRR-QMMMGPOBSA-N
XLogP0.65
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 162756735) is 5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)C[C@H](NCCCC(F)F)CO3)S(=O)(=O)N1.
What is the InChIKey of 5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is MESAPVLWVXZMRR-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H18F3N3O5S/c16-12(17)2-1-3-19-8-4-9-11(26-7-8)5-10(22)15(14(9)18)21-6-13(23)20-27(21,24)25/h5,8,12,19,22H,1-4,6-7H2,(H,20,23)/t8-/m0/s1.
What are the key properties of 5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 409.39 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4,4-difluorobutylamino)-5-fluoro-7-hydroxy-3,4-dihydro-2H-chromen-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 162756735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).