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

C14H17FN2O4S — CID 174554324

IUPAC5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CN(c2c(O)cc(CC3CCC3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C14H17FN2O4S/c15-12-5-10(4-9-2-1-3-9)6-13(19)14(12)17-7-11(8-18)16-22(17,20)21/h5-6,8-9,11,16,19H,1-4,7H2
InChIKeyZWABCCSPJYIPMS-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.10
Rot. Bonds4

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

5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 174554324) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID174554324
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Name5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CN(c2c(O)cc(CC3CCC3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C14H17FN2O4S/c15-12-5-10(4-9-2-1-3-9)6-13(19)14(12)17-7-11(8-18)16-22(17,20)21/h5-6,8-9,11,16,19H,1-4,7H2
InChIKeyZWABCCSPJYIPMS-UHFFFAOYSA-N
XLogP1.10
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 174554324) is 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is O=CC1CN(c2c(O)cc(CC3CCC3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is ZWABCCSPJYIPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4S/c15-12-5-10(4-9-2-1-3-9)6-13(19)14(12)17-7-11(8-18)16-22(17,20)21/h5-6,8-9,11,16,19H,1-4,7H2.
What are the key properties of 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde has a molecular weight of 328.37 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(cyclobutylmethyl)-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 174554324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).