[2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

C22H20N2O6S2 — CID 43842437

IUPAC[2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESCOc1cc(C2SCC(=O)N2c2ccc(C)cc2)ccc1OC(=O)CC1SC(=O)NC1=O
InChIInChI=1S/C22H20N2O6S2/c1-12-3-6-14(7-4-12)24-18(25)11-31-21(24)13-5-8-15(16(9-13)29-2)30-19(26)10-17-20(27)23-22(28)32-17/h3-9,17,21H,10-11H2,1-2H3,(H,23,27,28)
InChIKeyQYMUNIXFJOAJAL-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.43
Rot. Bonds6

About [2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate

[2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (PubChem CID 43842437) has the molecular formula C22H20N2O6S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is [2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.

Molecular Properties

Compound Name[2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
PubChem CID43842437
Molecular FormulaC22H20N2O6S2
Molecular Weight472.54 g/mol
Exact Mass472.08
IUPAC Name[2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate
SMILESCOc1cc(C2SCC(=O)N2c2ccc(C)cc2)ccc1OC(=O)CC1SC(=O)NC1=O
InChIInChI=1S/C22H20N2O6S2/c1-12-3-6-14(7-4-12)24-18(25)11-31-21(24)13-5-8-15(16(9-13)29-2)30-19(26)10-17-20(27)23-22(28)32-17/h3-9,17,21H,10-11H2,1-2H3,(H,23,27,28)
InChIKeyQYMUNIXFJOAJAL-UHFFFAOYSA-N
XLogP3.43
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
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-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The IUPAC name of [2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate (CID 43842437) is [2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate.
What is the SMILES notation for [2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The canonical SMILES for [2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is COc1cc(C2SCC(=O)N2c2ccc(C)cc2)ccc1OC(=O)CC1SC(=O)NC1=O.
What is the InChIKey of [2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
The InChIKey is QYMUNIXFJOAJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S2/c1-12-3-6-14(7-4-12)24-18(25)11-31-21(24)13-5-8-15(16(9-13)29-2)30-19(26)10-17-20(27)23-22(28)32-17/h3-9,17,21H,10-11H2,1-2H3,(H,23,27,28).
What are the key properties of [2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate?
[2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate has a molecular weight of 472.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl] 2-(2,4-dioxo-1,3-thiazolidin-5-yl)acetate is sourced from PubChem (CID 43842437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).