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

C18H21FN4O4S — CID 168900457

IUPAC5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(CC4CCCCC4)cn3)c2F)S(=O)(=O)N1
InChIInChI=1S/C18H21FN4O4S/c19-17-13(14-9-22(11-20-14)8-12-4-2-1-3-5-12)6-7-15(24)18(17)23-10-16(25)21-28(23,26)27/h6-7,9,11-12,24H,1-5,8,10H2,(H,21,25)
InChIKeyQXKVQFDDVNAPSC-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.16
Rot. Bonds4

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

5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900457) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900457
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC Name5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(-c3cn(CC4CCCCC4)cn3)c2F)S(=O)(=O)N1
InChIInChI=1S/C18H21FN4O4S/c19-17-13(14-9-22(11-20-14)8-12-4-2-1-3-5-12)6-7-15(24)18(17)23-10-16(25)21-28(23,26)27/h6-7,9,11-12,24H,1-5,8,10H2,(H,21,25)
InChIKeyQXKVQFDDVNAPSC-UHFFFAOYSA-N
XLogP2.16
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900457) is 5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(-c3cn(CC4CCCCC4)cn3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is QXKVQFDDVNAPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c19-17-13(14-9-22(11-20-14)8-12-4-2-1-3-5-12)6-7-15(24)18(17)23-10-16(25)21-28(23,26)27/h6-7,9,11-12,24H,1-5,8,10H2,(H,21,25).
What are the key properties of 5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 408.46 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(cyclohexylmethyl)imidazol-4-yl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).