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

C26H36N4O4S2 — CID 158700064

IUPAC(5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
SMILESCC(=O)[C@@]1(C)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O.CC(=O)[C@]1(C)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/2C13H18N2O2S/c2*1-7(16)13(2)11(17)15-12(18-13)14-10-6-8-3-4-9(10)5-8/h2*8-10H,3-6H2,1-2H3,(H,14,15,17)/t8-,9+,10+,13+;8-,9+,10+,13-/m11/s1
InChIKeyIHKVUMKHVYFLGS-UFZZODQCSA-N
MW532.73 g/mol
LogP3.48
Rot. Bonds4

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

(5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one (PubChem CID 158700064) has the molecular formula C26H36N4O4S2 and a molecular weight of 532.73 g/mol. Its IUPAC name is (5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
PubChem CID158700064
Molecular FormulaC26H36N4O4S2
Molecular Weight532.73 g/mol
Exact Mass532.22
IUPAC Name(5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
SMILESCC(=O)[C@@]1(C)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O.CC(=O)[C@]1(C)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/2C13H18N2O2S/c2*1-7(16)13(2)11(17)15-12(18-13)14-10-6-8-3-4-9(10)5-8/h2*8-10H,3-6H2,1-2H3,(H,14,15,17)/t8-,9+,10+,13+;8-,9+,10+,13-/m11/s1
InChIKeyIHKVUMKHVYFLGS-UFZZODQCSA-N
XLogP3.48
TPSA117.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-hydroxypropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503065
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-[C-[(Z)-but-1-enyl]-N-methylcarbonimidoyl]-5-methyl-1,3-thiazolidin-4-one
CID 143467983
(5R)-2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(2-fluoropropan-2-yl)-5-methyl-1,3-thiazolidin-4-one
CID 136503261
(5R)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(1,1-difluoroethyl)-5-methyl-1,3-thiazolidin-4-one
CID 135999762
2-[[(2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-6,6-dimethyl-7-oxa-1-thia-3-azaspiro[4.4]nonan-4-one
CID 136503128
5-[(1-acetylpiperidin-4-yl)methyl]-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one
CID 135989755
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazolidin-4-one
CID 135989355
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(1-methylpiperidin-4-yl)-1,3-thiazolidin-4-one
CID 136595644
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-[1-(2-methylpropanoyl)piperidin-4-yl]-1,3-thiazolidin-4-one
CID 135989671
2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-5-(oxan-4-ylmethyl)-1,3-thiazolidin-4-one
CID 135989120
2-(2-bicyclo[2.2.1]heptanylimino)-5-methyl-5-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one
CID 135989482
tert-butyl 4-[[2-[[(2S)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-4-oxo-1,3-thiazolidin-5-yl]methyl]piperidine-1-carboxylate
CID 135989337

Frequently Asked Questions

What is the IUPAC name of (5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one (CID 158700064) is (5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one is CC(=O)[C@@]1(C)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O.CC(=O)[C@]1(C)S/C(=N\[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O.
What is the InChIKey of (5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one?
The InChIKey is IHKVUMKHVYFLGS-UFZZODQCSA-N. The full InChI is InChI=1S/2C13H18N2O2S/c2*1-7(16)13(2)11(17)15-12(18-13)14-10-6-8-3-4-9(10)5-8/h2*8-10H,3-6H2,1-2H3,(H,14,15,17)/t8-,9+,10+,13+;8-,9+,10+,13-/m11/s1.
What are the key properties of (5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one?
(5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one has a molecular weight of 532.73 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one;(5R)-5-acetyl-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 158700064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).