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

C12H14FN3O4S — CID 155103155

IUPAC5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CN1
InChIInChI=1S/C12H14FN3O4S/c1-6-2-8-7(4-14-6)3-9(17)12(11(8)13)16-5-10(18)15-21(16,19)20/h3,6,14,17H,2,4-5H2,1H3,(H,15,18)/t6-/m0/s1
InChIKeyXZQIPECNZWBPGD-LURJTMIESA-N
MW315.33 g/mol
LogP-0.25
Rot. Bonds1

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

5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103155) has the molecular formula C12H14FN3O4S and a molecular weight of 315.33 g/mol. Its IUPAC name is 5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103155
Molecular FormulaC12H14FN3O4S
Molecular Weight315.33 g/mol
Exact Mass315.07
IUPAC Name5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESC[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CN1
InChIInChI=1S/C12H14FN3O4S/c1-6-2-8-7(4-14-6)3-9(17)12(11(8)13)16-5-10(18)15-21(16,19)20/h3,6,14,17H,2,4-5H2,1H3,(H,15,18)/t6-/m0/s1
InChIKeyXZQIPECNZWBPGD-LURJTMIESA-N
XLogP-0.25
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 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) is 5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is C[C@H]1Cc2c(cc(O)c(N3CC(=O)NS3(=O)=O)c2F)CN1.
What is the InChIKey of 5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is XZQIPECNZWBPGD-LURJTMIESA-N. The full InChI is InChI=1S/C12H14FN3O4S/c1-6-2-8-7(4-14-6)3-9(17)12(11(8)13)16-5-10(18)15-21(16,19)20/h3,6,14,17H,2,4-5H2,1H3,(H,15,18)/t6-/m0/s1.
What are the key properties of 5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 315.33 g/mol, XLogP of -0.25, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-fluoro-7-hydroxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).