[2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate

C19H23NO5S3 — CID 3025469

IUPAC[2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)Oc1ccccc1CCC1SCCN1C(=O)CSC(C)=O
InChIInChI=1S/C19H23NO5S3/c1-13(21)27-11-17(23)20-9-10-26-18(20)8-7-15-5-3-4-6-16(15)25-19(24)12-28-14(2)22/h3-6,18H,7-12H2,1-2H3
InChIKeyRYXUXKHCXWOTCG-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.99
Rot. Bonds8

About [2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate

[2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate (PubChem CID 3025469) has the molecular formula C19H23NO5S3 and a molecular weight of 441.60 g/mol. Its IUPAC name is [2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate.

Molecular Properties

Compound Name[2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate
PubChem CID3025469
Molecular FormulaC19H23NO5S3
Molecular Weight441.60 g/mol
Exact Mass441.07
IUPAC Name[2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate
SMILESCC(=O)SCC(=O)Oc1ccccc1CCC1SCCN1C(=O)CSC(C)=O
InChIInChI=1S/C19H23NO5S3/c1-13(21)27-11-17(23)20-9-10-26-18(20)8-7-15-5-3-4-6-16(15)25-19(24)12-28-14(2)22/h3-6,18H,7-12H2,1-2H3
InChIKeyRYXUXKHCXWOTCG-UHFFFAOYSA-N
XLogP2.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate?
The IUPAC name of [2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate (CID 3025469) is [2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate.
What is the SMILES notation for [2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate?
The canonical SMILES for [2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate is CC(=O)SCC(=O)Oc1ccccc1CCC1SCCN1C(=O)CSC(C)=O.
What is the InChIKey of [2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate?
The InChIKey is RYXUXKHCXWOTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S3/c1-13(21)27-11-17(23)20-9-10-26-18(20)8-7-15-5-3-4-6-16(15)25-19(24)12-28-14(2)22/h3-6,18H,7-12H2,1-2H3.
What are the key properties of [2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate?
[2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate has a molecular weight of 441.60 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-(2-acetylsulfanylacetyl)-1,3-thiazolidin-2-yl]ethyl]phenyl] 2-acetylsulfanylacetate is sourced from PubChem (CID 3025469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).