3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H15NO3S — CID 21290045

IUPAC3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCSC1
InChIInChI=1S/C12H15NO3S/c14-11(13-3-4-17-6-13)9-7-1-2-8(5-7)10(9)12(15)16/h1-2,7-10H,3-6H2,(H,15,16)
InChIKeyBNQDJEDPOLWULO-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.04
Rot. Bonds2

About 3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 21290045) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID21290045
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(C2)C1C(=O)N1CCSC1
InChIInChI=1S/C12H15NO3S/c14-11(13-3-4-17-6-13)9-7-1-2-8(5-7)10(9)12(15)16/h1-2,7-10H,3-6H2,(H,15,16)
InChIKeyBNQDJEDPOLWULO-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 21290045) is 3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)N1CCSC1.
What is the InChIKey of 3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BNQDJEDPOLWULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(13-3-4-17-6-13)9-7-1-2-8(5-7)10(9)12(15)16/h1-2,7-10H,3-6H2,(H,15,16).
What are the key properties of 3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-thiazolidine-3-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 21290045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).