5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C27H27FN4O6S — CID 156507535

IUPAC5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOC(CCn1cc(-c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)cn1)OC
InChIInChI=1S/C27H27FN4O6S/c1-36-25(37-2)10-11-31-15-21(14-29-31)19-8-9-20-13-23(38-17-18-6-4-3-5-7-18)27(26(28)22(20)12-19)32-16-24(33)30-39(32,34)35/h3-9,12-15,25H,10-11,16-17H2,1-2H3,(H,30,33)
InChIKeyAJFNVQHWQIPGKD-UHFFFAOYSA-N
MW554.60 g/mol
LogP3.61
Rot. Bonds10

About 5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 156507535) has the molecular formula C27H27FN4O6S and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID156507535
Molecular FormulaC27H27FN4O6S
Molecular Weight554.60 g/mol
Exact Mass554.16
IUPAC Name5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOC(CCn1cc(-c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)cn1)OC
InChIInChI=1S/C27H27FN4O6S/c1-36-25(37-2)10-11-31-15-21(14-29-31)19-8-9-20-13-23(38-17-18-6-4-3-5-7-18)27(26(28)22(20)12-19)32-16-24(33)30-39(32,34)35/h3-9,12-15,25H,10-11,16-17H2,1-2H3,(H,30,33)
InChIKeyAJFNVQHWQIPGKD-UHFFFAOYSA-N
XLogP3.61
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 156507535) is 5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COC(CCn1cc(-c2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)cn1)OC.
What is the InChIKey of 5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is AJFNVQHWQIPGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O6S/c1-36-25(37-2)10-11-31-15-21(14-29-31)19-8-9-20-13-23(38-17-18-6-4-3-5-7-18)27(26(28)22(20)12-19)32-16-24(33)30-39(32,34)35/h3-9,12-15,25H,10-11,16-17H2,1-2H3,(H,30,33).
What are the key properties of 5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 554.60 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 156507535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).