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

C14H20N2OS — CID 135989508

IUPAC(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one
SMILESC=C(C)[C@]1(C)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C14H20N2OS/c1-8(2)14(3)12(17)16-13(18-14)15-11-7-9-4-5-10(11)6-9/h9-11H,1,4-7H2,2-3H3,(H,15,16,17)/t9-,10+,11+,14+/m1/s1
InChIKeyWAZMEXFELKVLGG-ZHPDPMBESA-N
MW264.39 g/mol
LogP2.73
Rot. Bonds2

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

(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one (PubChem CID 135989508) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one
PubChem CID135989508
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one
SMILESC=C(C)[C@]1(C)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C14H20N2OS/c1-8(2)14(3)12(17)16-13(18-14)15-11-7-9-4-5-10(11)6-9/h9-11H,1,4-7H2,2-3H3,(H,15,16,17)/t9-,10+,11+,14+/m1/s1
InChIKeyWAZMEXFELKVLGG-ZHPDPMBESA-N
XLogP2.73
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one (CID 135989508) is (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one is C=C(C)[C@]1(C)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O.
What is the InChIKey of (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one?
The InChIKey is WAZMEXFELKVLGG-ZHPDPMBESA-N. The full InChI is InChI=1S/C14H20N2OS/c1-8(2)14(3)12(17)16-13(18-14)15-11-7-9-4-5-10(11)6-9/h9-11H,1,4-7H2,2-3H3,(H,15,16,17)/t9-,10+,11+,14+/m1/s1.
What are the key properties of (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one?
(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one has a molecular weight of 264.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-prop-1-en-2-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).