(3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H26N2O8S2 — CID 89385267

IUPAC(3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)N1C(C)SC(C)(C)C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C
InChIInChI=1S/C18H26N2O8S2/c1-9(21)19-10(2)29-17(3,4)13(19)15(23)27-8-28-16(24)14-18(5,6)30(25,26)12-7-11(22)20(12)14/h10,12-14H,7-8H2,1-6H3
InChIKeyDIGHPYJYNGXUJQ-UHFFFAOYSA-N
MW462.55 g/mol
LogP0.25
Rot. Bonds4

About (3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 89385267) has the molecular formula C18H26N2O8S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is (3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID89385267
Molecular FormulaC18H26N2O8S2
Molecular Weight462.55 g/mol
Exact Mass462.11
IUPAC Name(3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)N1C(C)SC(C)(C)C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C
InChIInChI=1S/C18H26N2O8S2/c1-9(21)19-10(2)29-17(3,4)13(19)15(23)27-8-28-16(24)14-18(5,6)30(25,26)12-7-11(22)20(12)14/h10,12-14H,7-8H2,1-6H3
InChIKeyDIGHPYJYNGXUJQ-UHFFFAOYSA-N
XLogP0.25
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 89385267) is (3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)N1C(C)SC(C)(C)C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C.
What is the InChIKey of (3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DIGHPYJYNGXUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O8S2/c1-9(21)19-10(2)29-17(3,4)13(19)15(23)27-8-28-16(24)14-18(5,6)30(25,26)12-7-11(22)20(12)14/h10,12-14H,7-8H2,1-6H3.
What are the key properties of (3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-2,5,5-trimethyl-1,3-thiazolidine-4-carbonyl)oxymethyl 3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 89385267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).