5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one

C12H10FN3O2S — CID 156517360

IUPAC5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one
SMILESNc1ccc2c(F)c(N3CC(=O)NS3)c(O)cc2c1
InChIInChI=1S/C12H10FN3O2S/c13-11-8-2-1-7(14)3-6(8)4-9(17)12(11)16-5-10(18)15-19-16/h1-4,17H,5,14H2,(H,15,18)
InChIKeyKSTDFOMHSCHENS-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.77
Rot. Bonds1

About 5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one

5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one (PubChem CID 156517360) has the molecular formula C12H10FN3O2S and a molecular weight of 279.30 g/mol. Its IUPAC name is 5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one
PubChem CID156517360
Molecular FormulaC12H10FN3O2S
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC Name5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one
SMILESNc1ccc2c(F)c(N3CC(=O)NS3)c(O)cc2c1
InChIInChI=1S/C12H10FN3O2S/c13-11-8-2-1-7(14)3-6(8)4-9(17)12(11)16-5-10(18)15-19-16/h1-4,17H,5,14H2,(H,15,18)
InChIKeyKSTDFOMHSCHENS-UHFFFAOYSA-N
XLogP1.77
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Abbv-cls-484
CID 155103607
5-[1-Fluoro-3-hydroxy-7-(oxan-3-ylmethoxy)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 153379917
5-[7-(2-Cyclopropylethylamino)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103195
5-[7-[2-(Azetidin-1-yl)ethylamino]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103480
5-[1-fluoro-3-hydroxy-7-[(3S)-3-hydroxybutoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485030
5-[7-[2-(2,2-Difluorocyclopropyl)ethoxy]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485084
5-[7-(1-Ethylsulfonyl-2,5-dihydropyrrol-3-yl)-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485129
5-[1-Fluoro-3-hydroxy-7-[1-(3-methylbutylsulfonyl)-2,5-dihydropyrrol-3-yl]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155485130
Tegeprotafib
CID 153379950
Potassium 5-(3-hydroxy-7-methoxynaphthalen-2-yl)-1,1-dioxo-1lambda6-thia-5-aza-2-azanidacyclopentan-3-one
CID 25102798
Ptpn2/1-IN-2
CID 155103226
5-(1-Fluoro-3-hydroxynaphthalen-2-yl)-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 17747271

Frequently Asked Questions

What is the IUPAC name of 5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one (CID 156517360) is 5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one is Nc1ccc2c(F)c(N3CC(=O)NS3)c(O)cc2c1.
What is the InChIKey of 5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one?
The InChIKey is KSTDFOMHSCHENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S/c13-11-8-2-1-7(14)3-6(8)4-9(17)12(11)16-5-10(18)15-19-16/h1-4,17H,5,14H2,(H,15,18).
What are the key properties of 5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one?
5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one has a molecular weight of 279.30 g/mol, XLogP of 1.77, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-amino-1-fluoro-3-hydroxynaphthalen-2-yl)-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 156517360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).