3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one

C12H15NO2S — CID 10922568

IUPAC3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one
SMILESC[C@@H]1[C@@H](C(=O)N2CCSC2=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H15NO2S/c1-7-8-2-3-9(6-8)10(7)11(14)13-4-5-16-12(13)15/h2-3,7-10H,4-6H2,1H3/t7-,8+,9-,10+/m0/s1
InChIKeyDXSLZPYLNISJFG-QCLAVDOMSA-N
MW237.32 g/mol
LogP2.14
Rot. Bonds1

About 3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one

3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one (PubChem CID 10922568) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one
PubChem CID10922568
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one
SMILESC[C@@H]1[C@@H](C(=O)N2CCSC2=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H15NO2S/c1-7-8-2-3-9(6-8)10(7)11(14)13-4-5-16-12(13)15/h2-3,7-10H,4-6H2,1H3/t7-,8+,9-,10+/m0/s1
InChIKeyDXSLZPYLNISJFG-QCLAVDOMSA-N
XLogP2.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one?
The IUPAC name of 3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one (CID 10922568) is 3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one is C[C@@H]1[C@@H](C(=O)N2CCSC2=O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one?
The InChIKey is DXSLZPYLNISJFG-QCLAVDOMSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-7-8-2-3-9(6-8)10(7)11(14)13-4-5-16-12(13)15/h2-3,7-10H,4-6H2,1H3/t7-,8+,9-,10+/m0/s1.
What are the key properties of 3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one?
3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one has a molecular weight of 237.32 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carbonyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 10922568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).