1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one

C12H19N3O4S — CID 137098143

IUPAC1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one
SMILESC/N=C1/NC2C(OC(CN3CCCC3=O)C(O)C2O)S1
InChIInChI=1S/C12H19N3O4S/c1-13-12-14-8-10(18)9(17)6(19-11(8)20-12)5-15-4-2-3-7(15)16/h6,8-11,17-18H,2-5H2,1H3,(H,13,14)
InChIKeyCJUWZWKLEUERHE-UHFFFAOYSA-N
MW301.37 g/mol
LogP-1.25
Rot. Bonds2

About 1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one

1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one (PubChem CID 137098143) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one
PubChem CID137098143
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one
SMILESC/N=C1/NC2C(OC(CN3CCCC3=O)C(O)C2O)S1
InChIInChI=1S/C12H19N3O4S/c1-13-12-14-8-10(18)9(17)6(19-11(8)20-12)5-15-4-2-3-7(15)16/h6,8-11,17-18H,2-5H2,1H3,(H,13,14)
InChIKeyCJUWZWKLEUERHE-UHFFFAOYSA-N
XLogP-1.25
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-1.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one with MolForge

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Related Compounds

(3aR,5R,6R,7S,7aR)-5-ethyl-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 136607178
5-(difluoromethyl)-7-fluoro-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-6-ol
CID 137060650
1-(piperidin-4-ylmethyl)pyrrolidin-2-one;dihydrochloride
CID 155973196
ethane;1-[(4-methylcyclohexyl)methyl]pyrrolidin-2-one
CID 162255523
1-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]piperidin-2-one
CID 111496581
1-[(2-methylpiperidin-3-yl)methyl]pyrrolidin-2-one
CID 130600593
1-[(1-tert-butylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 59776829
1-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-2-one
CID 119931911
1-[(3-hydroxypiperidin-1-yl)methyl]pyrrolidin-2-one
CID 12996911
N-(3,3-dimethylcyclopentyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 115881844
2-(2-oxopyrrolidin-1-yl)ethanethioic S-acid
CID 57303794
N-cyclooctyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 39954322

Frequently Asked Questions

What is the IUPAC name of 1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one (CID 137098143) is 1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one is C/N=C1/NC2C(OC(CN3CCCC3=O)C(O)C2O)S1.
What is the InChIKey of 1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one?
The InChIKey is CJUWZWKLEUERHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-13-12-14-8-10(18)9(17)6(19-11(8)20-12)5-15-4-2-3-7(15)16/h6,8-11,17-18H,2-5H2,1H3,(H,13,14).
What are the key properties of 1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one?
1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one has a molecular weight of 301.37 g/mol, XLogP of -1.25, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,7-dihydroxy-2-methylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 137098143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).