3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione

C14H16N2O3S — CID 121155253

IUPAC3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(C1CC2C=CC1C2)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C14H16N2O3S/c17-12-7-20-14(19)16(12)10-5-15(6-10)13(18)11-4-8-1-2-9(11)3-8/h1-2,8-11H,3-7H2
InChIKeyRBCZJPSOLACSBD-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.10
Rot. Bonds2

About 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione

3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 121155253) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID121155253
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C(C1CC2C=CC1C2)N1CC(N2C(=O)CSC2=O)C1
InChIInChI=1S/C14H16N2O3S/c17-12-7-20-14(19)16(12)10-5-15(6-10)13(18)11-4-8-1-2-9(11)3-8/h1-2,8-11H,3-7H2
InChIKeyRBCZJPSOLACSBD-UHFFFAOYSA-N
XLogP1.10
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 121155253) is 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione is O=C(C1CC2C=CC1C2)N1CC(N2C(=O)CSC2=O)C1.
What is the InChIKey of 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is RBCZJPSOLACSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c17-12-7-20-14(19)16(12)10-5-15(6-10)13(18)11-4-8-1-2-9(11)3-8/h1-2,8-11H,3-7H2.
What are the key properties of 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione?
3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 292.36 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)azetidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 121155253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).