2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one

C18H19ClN2O2S — CID 136503094

IUPAC2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one
SMILESO=C1N/C(=N\[C@H]2C[C@@H]3CCC2C3)SC12CCOc1ccc(Cl)cc12
InChIInChI=1S/C18H19ClN2O2S/c19-12-3-4-15-13(9-12)18(5-6-23-15)16(22)21-17(24-18)20-14-8-10-1-2-11(14)7-10/h3-4,9-11,14H,1-2,5-8H2,(H,20,21,22)/t10-,11?,14+,18?/m1/s1
InChIKeyNAHTZCPHGDPSJL-YMMLGLIDSA-N
MW362.88 g/mol
LogP3.73
Rot. Bonds1

About 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one

2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one (PubChem CID 136503094) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one.

Molecular Properties

Compound Name2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one
PubChem CID136503094
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one
SMILESO=C1N/C(=N\[C@H]2C[C@@H]3CCC2C3)SC12CCOc1ccc(Cl)cc12
InChIInChI=1S/C18H19ClN2O2S/c19-12-3-4-15-13(9-12)18(5-6-23-15)16(22)21-17(24-18)20-14-8-10-1-2-11(14)7-10/h3-4,9-11,14H,1-2,5-8H2,(H,20,21,22)/t10-,11?,14+,18?/m1/s1
InChIKeyNAHTZCPHGDPSJL-YMMLGLIDSA-N
XLogP3.73
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.88
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one?
The IUPAC name of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one (CID 136503094) is 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one.
What is the SMILES notation for 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one?
The canonical SMILES for 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one is O=C1N/C(=N\[C@H]2C[C@@H]3CCC2C3)SC12CCOc1ccc(Cl)cc12.
What is the InChIKey of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one?
The InChIKey is NAHTZCPHGDPSJL-YMMLGLIDSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c19-12-3-4-15-13(9-12)18(5-6-23-15)16(22)21-17(24-18)20-14-8-10-1-2-11(14)7-10/h3-4,9-11,14H,1-2,5-8H2,(H,20,21,22)/t10-,11?,14+,18?/m1/s1.
What are the key properties of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one?
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one has a molecular weight of 362.88 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6'-chlorospiro[1,3-thiazolidine-5,4'-2,3-dihydrochromene]-4-one is sourced from PubChem (CID 136503094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).