5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H20FN3O4S — CID 158752745

IUPAC5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN(C)CCCc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H20FN3O4S/c1-20(2)7-3-4-11-5-6-12-9-14(22)17(16(18)13(12)8-11)21-10-15(23)19-26(21,24)25/h5-6,8-9,22H,3-4,7,10H2,1-2H3,(H,19,23)
InChIKeyINRLNUSCELRMIJ-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.36
Rot. Bonds5

About 5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 158752745) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID158752745
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCN(C)CCCc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIInChI=1S/C17H20FN3O4S/c1-20(2)7-3-4-11-5-6-12-9-14(22)17(16(18)13(12)8-11)21-10-15(23)19-26(21,24)25/h5-6,8-9,22H,3-4,7,10H2,1-2H3,(H,19,23)
InChIKeyINRLNUSCELRMIJ-UHFFFAOYSA-N
XLogP1.36
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 158752745) is 5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CN(C)CCCc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1.
What is the InChIKey of 5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is INRLNUSCELRMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-20(2)7-3-4-11-5-6-12-9-14(22)17(16(18)13(12)8-11)21-10-15(23)19-26(21,24)25/h5-6,8-9,22H,3-4,7,10H2,1-2H3,(H,19,23).
What are the key properties of 5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 381.43 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[3-(dimethylamino)propyl]-1-fluoro-3-hydroxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 158752745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).