2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one

C14H22N2O2S — CID 136503065

IUPAC2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC(C)(O)C1(C)S/C(=N/[C@H]2C[C@@H]3CCC2C3)NC1=O
InChIInChI=1S/C14H22N2O2S/c1-13(2,18)14(3)11(17)16-12(19-14)15-10-7-8-4-5-9(10)6-8/h8-10,18H,4-7H2,1-3H3,(H,15,16,17)/t8-,9?,10+,14?/m1/s1
InChIKeyPMBVXYDUOGFLMR-LISWRGBSSA-N
MW282.41 g/mol
LogP1.92
Rot. Bonds2

About 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one

2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one (PubChem CID 136503065) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
PubChem CID136503065
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
SMILESCC(C)(O)C1(C)S/C(=N/[C@H]2C[C@@H]3CCC2C3)NC1=O
InChIInChI=1S/C14H22N2O2S/c1-13(2,18)14(3)11(17)16-12(19-14)15-10-7-8-4-5-9(10)6-8/h8-10,18H,4-7H2,1-3H3,(H,15,16,17)/t8-,9?,10+,14?/m1/s1
InChIKeyPMBVXYDUOGFLMR-LISWRGBSSA-N
XLogP1.92
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
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]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one (CID 136503065) is 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one is CC(C)(O)C1(C)S/C(=N/[C@H]2C[C@@H]3CCC2C3)NC1=O.
What is the InChIKey of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is PMBVXYDUOGFLMR-LISWRGBSSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-13(2,18)14(3)11(17)16-12(19-14)15-10-7-8-4-5-9(10)6-8/h8-10,18H,4-7H2,1-3H3,(H,15,16,17)/t8-,9?,10+,14?/m1/s1.
What are the key properties of 2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one?
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 282.41 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 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]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 136503065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).