5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C18H15F2N5O4S — CID 171087915

IUPAC5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ncc(NCCc4ccc(F)cc4)nc3c2F)S(=O)(=O)N1
InChIInChI=1S/C18H15F2N5O4S/c19-11-3-1-10(2-4-11)5-6-21-14-8-22-12-7-13(26)18(16(20)17(12)23-14)25-9-15(27)24-30(25,28)29/h1-4,7-8,26H,5-6,9H2,(H,21,23)(H,24,27)
InChIKeyVCUHBCDPLGTCNQ-UHFFFAOYSA-N
MW435.41 g/mol
LogP1.45
Rot. Bonds5

About 5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171087915) has the molecular formula C18H15F2N5O4S and a molecular weight of 435.41 g/mol. Its IUPAC name is 5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID171087915
Molecular FormulaC18H15F2N5O4S
Molecular Weight435.41 g/mol
Exact Mass435.08
IUPAC Name5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3ncc(NCCc4ccc(F)cc4)nc3c2F)S(=O)(=O)N1
InChIInChI=1S/C18H15F2N5O4S/c19-11-3-1-10(2-4-11)5-6-21-14-8-22-12-7-13(26)18(16(20)17(12)23-14)25-9-15(27)24-30(25,28)29/h1-4,7-8,26H,5-6,9H2,(H,21,23)(H,24,27)
InChIKeyVCUHBCDPLGTCNQ-UHFFFAOYSA-N
XLogP1.45
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-(2,2-difluoroethoxy)-8-fluoro-6-hydroxyquinazolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087977
5-[4-[[(4-ethyl-2-pyridinyl)amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171565036
5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171087932
5-[2-(1-cyclopropylsulfonyl-2,5-dihydropyrrol-3-yl)-8-fluoro-6-hydroxyquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 165122577
5-[3-(1-tert-butylpyrazol-4-yl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168901131
5-[2-fluoro-6-hydroxy-4-[[4-(3-methylbutylamino)-6-oxo-1H-pyrimidin-2-yl]amino]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170409704
5-[4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242184
4-fluoro-N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]benzenesulfonamide
CID 166165270
5-[4-[(4-aminopyrimidin-2-yl)amino]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 170405995
5-[2-fluoro-6-hydroxy-3-(3-methyl-1,2-oxazol-5-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900634
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-(8-fluoro-6-hydroxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155346481

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171087915) is 5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3ncc(NCCc4ccc(F)cc4)nc3c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is VCUHBCDPLGTCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N5O4S/c19-11-3-1-10(2-4-11)5-6-21-14-8-22-12-7-13(26)18(16(20)17(12)23-14)25-9-15(27)24-30(25,28)29/h1-4,7-8,26H,5-6,9H2,(H,21,23)(H,24,27).
What are the key properties of 5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 435.41 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-3-[2-(4-fluorophenyl)ethylamino]-7-hydroxyquinoxalin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171087915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).