N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide

C23H24N2O6S2 — CID 3895936

IUPACN-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
SMILESCOc1cc(C=C2SC(=O)N(CCNC(=O)CSc3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C23H24N2O6S2/c1-29-17-11-15(12-18(30-2)21(17)31-3)13-19-22(27)25(23(28)33-19)10-9-24-20(26)14-32-16-7-5-4-6-8-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,26)
InChIKeySPCYQIPUSUPPGO-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.66
Rot. Bonds10

About N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide

N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide (PubChem CID 3895936) has the molecular formula C23H24N2O6S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
PubChem CID3895936
Molecular FormulaC23H24N2O6S2
Molecular Weight488.59 g/mol
Exact Mass488.11
IUPAC NameN-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
SMILESCOc1cc(C=C2SC(=O)N(CCNC(=O)CSc3ccccc3)C2=O)cc(OC)c1OC
InChIInChI=1S/C23H24N2O6S2/c1-29-17-11-15(12-18(30-2)21(17)31-3)13-19-22(27)25(23(28)33-19)10-9-24-20(26)14-32-16-7-5-4-6-8-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,26)
InChIKeySPCYQIPUSUPPGO-UHFFFAOYSA-N
XLogP3.66
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-3-phenylbutanamide
CID 24680483
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 55821993
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylpentanamide
CID 24680485
N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-fluorobenzamide
CID 2397564
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]pyridine-2-carboxamide
CID 2667608
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(5E)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 6083734
N-[2-[(5E)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide
CID 94332221
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-1-benzothiophene-2-carboxamide
CID 24680505
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-nitrobenzamide
CID 6091920
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-5-methylthiophene-2-carboxamide
CID 6214237
N-[2-[(5Z)-2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 24680517
N-[2-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 6180361

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide (CID 3895936) is N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide is COc1cc(C=C2SC(=O)N(CCNC(=O)CSc3ccccc3)C2=O)cc(OC)c1OC.
What is the InChIKey of N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide?
The InChIKey is SPCYQIPUSUPPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6S2/c1-29-17-11-15(12-18(30-2)21(17)31-3)13-19-22(27)25(23(28)33-19)10-9-24-20(26)14-32-16-7-5-4-6-8-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,26).
What are the key properties of N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide?
N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide has a molecular weight of 488.59 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,4-dioxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]ethyl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 3895936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).