5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

C12H13F3N2O4S — CID 174578545

IUPAC5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CN(c2ccc(CCC(F)(F)F)cc2O)S(=O)(=O)N1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)4-3-8-1-2-10(11(19)5-8)17-6-9(7-18)16-22(17,20)21/h1-2,5,7,9,16,19H,3-4,6H2
InChIKeySVNFAWCPOSGWNF-UHFFFAOYSA-N
MW338.31 g/mol
LogP1.11
Rot. Bonds4

About 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 174578545) has the molecular formula C12H13F3N2O4S and a molecular weight of 338.31 g/mol. Its IUPAC name is 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID174578545
Molecular FormulaC12H13F3N2O4S
Molecular Weight338.31 g/mol
Exact Mass338.05
IUPAC Name5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESO=CC1CN(c2ccc(CCC(F)(F)F)cc2O)S(=O)(=O)N1
InChIInChI=1S/C12H13F3N2O4S/c13-12(14,15)4-3-8-1-2-10(11(19)5-8)17-6-9(7-18)16-22(17,20)21/h1-2,5,7,9,16,19H,3-4,6H2
InChIKeySVNFAWCPOSGWNF-UHFFFAOYSA-N
XLogP1.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde with MolForge

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Related Compounds

1,2,5-Thiadiazolidin-3-one, 5-[4-(cyclohexylmethyl)-2-fluoro-6-hydroxyphenyl]-, 1,1-dioxide
CID 24856341
5-[2-fluoro-6-hydroxy-4-[[[(3S)-piperidin-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119845
5-[2-fluoro-6-hydroxy-4-[[[(3S)-oxan-3-yl]amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169119862
5-[4-[(Cyclohexylamino)methyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169120016
US20250257059, Example 96
CID 169241987
US20250257059, Example 98
CID 169242004
US20250257059, Example 97
CID 169242012
US20250257059, Example 27
CID 169242033
US20250257059, Example 142
CID 169242045
US20250257059, Example 91
CID 169242073
US20250257059, Example 136
CID 169242074
US20250257059, Example 55
CID 169242092

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 174578545) is 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is O=CC1CN(c2ccc(CCC(F)(F)F)cc2O)S(=O)(=O)N1.
What is the InChIKey of 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is SVNFAWCPOSGWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4S/c13-12(14,15)4-3-8-1-2-10(11(19)5-8)17-6-9(7-18)16-22(17,20)21/h1-2,5,7,9,16,19H,3-4,6H2.
What are the key properties of 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde has a molecular weight of 338.31 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-(3,3,3-trifluoropropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 174578545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).