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

C15H18F3N3O4S — CID 155103108

IUPAC5-[(7R)-7-(3,3-difluoropropylamino)-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](NCCC(F)F)CC3)S(=O)(=O)N1
InChIInChI=1S/C15H18F3N3O4S/c16-12(17)3-4-19-9-2-1-8-5-11(22)15(14(18)10(8)6-9)21-7-13(23)20-26(21,24)25/h5,9,12,19,22H,1-4,6-7H2,(H,20,23)/t9-/m1/s1
InChIKeyKALOTWGFLPBDMF-SECBINFHSA-N
MW393.39 g/mol
LogP0.81
Rot. Bonds5

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

5-[(7R)-7-(3,3-difluoropropylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103108) has the molecular formula C15H18F3N3O4S and a molecular weight of 393.39 g/mol. Its IUPAC name is 5-[(7R)-7-(3,3-difluoropropylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[(7R)-7-(3,3-difluoropropylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103108
Molecular FormulaC15H18F3N3O4S
Molecular Weight393.39 g/mol
Exact Mass393.10
IUPAC Name5-[(7R)-7-(3,3-difluoropropylamino)-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](NCCC(F)F)CC3)S(=O)(=O)N1
InChIInChI=1S/C15H18F3N3O4S/c16-12(17)3-4-19-9-2-1-8-5-11(22)15(14(18)10(8)6-9)21-7-13(23)20-26(21,24)25/h5,9,12,19,22H,1-4,6-7H2,(H,20,23)/t9-/m1/s1
InChIKeyKALOTWGFLPBDMF-SECBINFHSA-N
XLogP0.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[(7R)-7-(3,3-difluoropropylamino)-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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Frequently Asked Questions

What is the IUPAC name of 5-[(7R)-7-(3,3-difluoropropylamino)-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-[(7R)-7-(3,3-difluoropropylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103108) is 5-[(7R)-7-(3,3-difluoropropylamino)-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-[(7R)-7-(3,3-difluoropropylamino)-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-[(7R)-7-(3,3-difluoropropylamino)-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](NCCC(F)F)CC3)S(=O)(=O)N1.
What is the InChIKey of 5-[(7R)-7-(3,3-difluoropropylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KALOTWGFLPBDMF-SECBINFHSA-N. The full InChI is InChI=1S/C15H18F3N3O4S/c16-12(17)3-4-19-9-2-1-8-5-11(22)15(14(18)10(8)6-9)21-7-13(23)20-26(21,24)25/h5,9,12,19,22H,1-4,6-7H2,(H,20,23)/t9-/m1/s1.
What are the key properties of 5-[(7R)-7-(3,3-difluoropropylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[(7R)-7-(3,3-difluoropropylamino)-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 393.39 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7R)-7-(3,3-difluoropropylamino)-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 155103108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).