5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

C17H17F3N4O3S — CID 168900710

IUPAC5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(C4CCC(F)(F)CC4)cn3)c2F)S(=O)N1
InChIInChI=1S/C17H17F3N4O3S/c18-15-11(1-2-13(25)16(15)24-8-14(26)22-28(24)27)12-7-23(9-21-12)10-3-5-17(19,20)6-4-10/h1-2,7,9-10,25H,3-6,8H2,(H,22,26)
InChIKeyZLTPYOTYMXZAAE-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.66
Rot. Bonds3

About 5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900710) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is 5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900710
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC Name5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(C4CCC(F)(F)CC4)cn3)c2F)S(=O)N1
InChIInChI=1S/C17H17F3N4O3S/c18-15-11(1-2-13(25)16(15)24-8-14(26)22-28(24)27)12-7-23(9-21-12)10-3-5-17(19,20)6-4-10/h1-2,7,9-10,25H,3-6,8H2,(H,22,26)
InChIKeyZLTPYOTYMXZAAE-UHFFFAOYSA-N
XLogP2.66
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 168900710) is 5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cn(C4CCC(F)(F)CC4)cn3)c2F)S(=O)N1.
What is the InChIKey of 5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ZLTPYOTYMXZAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c18-15-11(1-2-13(25)16(15)24-8-14(26)22-28(24)27)12-7-23(9-21-12)10-3-5-17(19,20)6-4-10/h1-2,7,9-10,25H,3-6,8H2,(H,22,26).
What are the key properties of 5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 414.41 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(4,4-difluorocyclohexyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).