[4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate

C18H28N2O9S — CID 3418130

IUPAC[4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(O)C1SCC(C(=O)N(C)C)N1C(C)=O
InChIInChI=1S/C18H28N2O9S/c1-9(21)20-13(17(26)19(5)6)8-30-18(20)15(25)16(29-12(4)24)14(28-11(3)23)7-27-10(2)22/h13-16,18,25H,7-8H2,1-6H3
InChIKeySUWBETGVJGEAJL-UHFFFAOYSA-N
MW448.49 g/mol
LogP-0.85
Rot. Bonds8

About [4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate

[4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate (PubChem CID 3418130) has the molecular formula C18H28N2O9S and a molecular weight of 448.49 g/mol. Its IUPAC name is [4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate.

Molecular Properties

Compound Name[4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate
PubChem CID3418130
Molecular FormulaC18H28N2O9S
Molecular Weight448.49 g/mol
Exact Mass448.15
IUPAC Name[4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(O)C1SCC(C(=O)N(C)C)N1C(C)=O
InChIInChI=1S/C18H28N2O9S/c1-9(21)20-13(17(26)19(5)6)8-30-18(20)15(25)16(29-12(4)24)14(28-11(3)23)7-27-10(2)22/h13-16,18,25H,7-8H2,1-6H3
InChIKeySUWBETGVJGEAJL-UHFFFAOYSA-N
XLogP-0.85
TPSA139.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate?
The IUPAC name of [4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate (CID 3418130) is [4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate.
What is the SMILES notation for [4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate?
The canonical SMILES for [4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(O)C1SCC(C(=O)N(C)C)N1C(C)=O.
What is the InChIKey of [4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate?
The InChIKey is SUWBETGVJGEAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O9S/c1-9(21)20-13(17(26)19(5)6)8-30-18(20)15(25)16(29-12(4)24)14(28-11(3)23)7-27-10(2)22/h13-16,18,25H,7-8H2,1-6H3.
What are the key properties of [4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate?
[4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate has a molecular weight of 448.49 g/mol, XLogP of -0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-acetyl-4-(dimethylcarbamoyl)-1,3-thiazolidin-2-yl]-2,3-diacetyloxy-4-hydroxybutyl] acetate is sourced from PubChem (CID 3418130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).