5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

C16H21FN2O4S — CID 174554325

IUPAC5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CN(c2c(O)cc(CC3CCCCC3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H21FN2O4S/c17-14-7-12(6-11-4-2-1-3-5-11)8-15(21)16(14)19-9-13(10-20)18-24(19,22)23/h7-8,10-11,13,18,21H,1-6,9H2
InChIKeyBXOVXPYBPNDJGQ-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.88
Rot. Bonds4

About 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 174554325) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID174554325
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CN(c2c(O)cc(CC3CCCCC3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H21FN2O4S/c17-14-7-12(6-11-4-2-1-3-5-11)8-15(21)16(14)19-9-13(10-20)18-24(19,22)23/h7-8,10-11,13,18,21H,1-6,9H2
InChIKeyBXOVXPYBPNDJGQ-UHFFFAOYSA-N
XLogP1.88
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde with MolForge

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Related Compounds

Abbv-cls-484
CID 155103607
2-[4-(Cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2-thiazolidin-4-one
CID 46230153
5-[2-Fluoro-6-hydroxy-4-[1-(3-methylbutyl)azetidin-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176332046
1,2,5-Thiadiazolidin-3-one, 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-, 1,1-dioxide
CID 24856341
5-[4-[[[(1S)-3,3-dimethylcyclohexyl]amino]methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119843
5-[4-[2-[(3R)-3-ethylpyrrolidin-1-yl]ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242061
5-[(3S)-5-fluoro-7-hydroxy-3-(isopentylamino)tetralin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103093
CID 155103108
CID 155103108
5-[(7R)-7-(2-cyclobutylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103192
CID 155103201
CID 155103201
5-[(7R)-7-(2-cyclopentylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103241
5-[(7R)-7-(2-cyclopropylethylamino)-1-fluoro-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103255

Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 174554325) is 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is O=CC1CN(c2c(O)cc(CC3CCCCC3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is BXOVXPYBPNDJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c17-14-7-12(6-11-4-2-1-3-5-11)8-15(21)16(14)19-9-13(10-20)18-24(19,22)23/h7-8,10-11,13,18,21H,1-6,9H2.
What are the key properties of 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde has a molecular weight of 356.42 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 174554325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).