2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

C14H17FN2O4S — CID 174554327

IUPAC2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESFC1CC2CC12.O=CC1CN(c2ccccc2O)S(=O)(=O)N1
InChIInChI=1S/C9H10N2O4S.C5H7F/c12-6-7-5-11(16(14,15)10-7)8-3-1-2-4-9(8)13;6-5-2-3-1-4(3)5/h1-4,6-7,10,13H,5H2;3-5H,1-2H2
InChIKeyUPJCTWJRYFTHTD-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.98
Rot. Bonds2

About 2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde

2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (PubChem CID 174554327) has the molecular formula C14H17FN2O4S and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.

Molecular Properties

Compound Name2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
PubChem CID174554327
Molecular FormulaC14H17FN2O4S
Molecular Weight328.37 g/mol
Exact Mass328.09
IUPAC Name2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
SMILESFC1CC2CC12.O=CC1CN(c2ccccc2O)S(=O)(=O)N1
InChIInChI=1S/C9H10N2O4S.C5H7F/c12-6-7-5-11(16(14,15)10-7)8-3-1-2-4-9(8)13;6-5-2-3-1-4(3)5/h1-4,6-7,10,13H,5H2;3-5H,1-2H2
InChIKeyUPJCTWJRYFTHTD-UHFFFAOYSA-N
XLogP0.98
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.1]hepta-1,3,5-triene;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 175259282
5-(4-ethenyl-2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174578515
4-(2-hydroxyphenyl)azetidine-2-carbaldehyde
CID 174681874
2-(2-bromophenyl)-1,1-dioxo-1,2,6-thiadiazinane-4-carboxylic acid
CID 84610228
2-(2-azabicyclo[2.2.1]heptan-2-yl)phenol
CID 84771208
(2E)-2-[(4Z)-4-ethylidene-1-(2-hydroxyphenyl)-5-oxopyrazolidin-3-ylidene]acetaldehyde
CID 129207583
2-(2-hydroxyphenyl)-4,6-dihydrofuro[3,4-c]pyrazole-3-carbaldehyde
CID 105422340
4-benzylsulfanylazetidine-2-carbaldehyde
CID 174385800
(3aS,6aR)-3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 99977452
3-(2-hydroxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 102566774
(1S,2S,6R,7R,8S,9S)-8,9-dihydroxy-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11913740
(1S,2S,6R,7R,8R,9R)-8,9-dibromo-4-(2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98136328

Frequently Asked Questions

What is the IUPAC name of 2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The IUPAC name of 2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde (CID 174554327) is 2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde.
What is the SMILES notation for 2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The canonical SMILES for 2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is FC1CC2CC12.O=CC1CN(c2ccccc2O)S(=O)(=O)N1.
What is the InChIKey of 2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
The InChIKey is UPJCTWJRYFTHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4S.C5H7F/c12-6-7-5-11(16(14,15)10-7)8-3-1-2-4-9(8)13;6-5-2-3-1-4(3)5/h1-4,6-7,10,13H,5H2;3-5H,1-2H2.
What are the key properties of 2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde?
2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde has a molecular weight of 328.37 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobicyclo[2.1.0]pentane;5-(2-hydroxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde is sourced from PubChem (CID 174554327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).